"""Auto-generated fragment ion data"""
# DO NOT EDIT - generated by gen_fragment_ions.py
from enum import StrEnum
from typing import Literal
from .dclass import FragmentIonInfo, IonTypeProperty
[docs]
class IonType(StrEnum):
"""Fragment ion types following ProForma notation"""
PRECURSOR = "p"
NEUTRAL = "n"
A = "a"
B = "b"
C = "c"
X = "x"
Y = "y"
Z = "z"
Z_RADICAL = "z."
Z_PLUS_H = "z+H"
C_MINUS_H = "c-H"
IMMONIUM = "i"
D = "d"
D_VALINE = "d-valine"
DA = "da"
DB = "db"
DA_THREONINE = "da-threonine"
DA_ISOLEUCINE = "da-isoleucine"
DB_THREONINE = "db-threonine"
DB_ISOLEUCINE = "db-isoleucine"
V = "v"
W = "w"
W_VALINE = "w-valine"
WA_THREONINE = "wa-threonine"
WA = "wa"
WB = "wb"
WA_ISOLEUCINE = "wa-isoleucine"
WB_THREONINE = "wb-threonine"
WB_ISOLEUCINE = "wb-isoleucine"
BY = "by"
AX = "ax"
CZ = "cz"
AY = "ay"
AZ = "az"
BX = "bx"
BZ = "bz"
CX = "cx"
CY = "cy"
IonTypeLiteral = Literal[
"p",
"n",
"a",
"b",
"c",
"x",
"y",
"z",
"z.",
"z+H",
"c-H",
"i",
"d",
"d-valine",
"da",
"db",
"da-threonine",
"da-isoleucine",
"db-threonine",
"db-isoleucine",
"v",
"w",
"w-valine",
"wa-threonine",
"wa",
"wb",
"wa-isoleucine",
"wb-threonine",
"wb-isoleucine",
"by",
"ax",
"cz",
"ay",
"az",
"bx",
"bz",
"cx",
"cy",
]
ION_TYPE_DICT: dict[IonType, FragmentIonInfo] = {
IonType.PRECURSOR: FragmentIonInfo(
id=IonType.PRECURSOR,
name="Precursor",
formula='H2O',
monoisotopic_mass=18.010565,
average_mass=18.015286,
dict_composition={'H': 2, 'O': 1},
properties=IonTypeProperty.INTACT,
),
IonType.NEUTRAL: FragmentIonInfo(
id=IonType.NEUTRAL,
name="Neutral",
formula='',
monoisotopic_mass=0.0,
average_mass=0.0,
dict_composition={},
properties=IonTypeProperty.INTACT,
),
IonType.A: FragmentIonInfo(
id=IonType.A,
name="a-ion",
formula='C-1O-1',
monoisotopic_mass=-27.994915,
average_mass=-28.010141,
dict_composition={'C': -1, 'O': -1},
properties=IonTypeProperty.FORWARD,
),
IonType.B: FragmentIonInfo(
id=IonType.B,
name="b-ion",
formula='',
monoisotopic_mass=0.0,
average_mass=0.0,
dict_composition={},
properties=IonTypeProperty.FORWARD,
),
IonType.C: FragmentIonInfo(
id=IonType.C,
name="c-ion",
formula='H3N',
monoisotopic_mass=17.026549,
average_mass=17.030525,
dict_composition={'H': 3, 'N': 1},
properties=IonTypeProperty.FORWARD,
),
IonType.X: FragmentIonInfo(
id=IonType.X,
name="x-ion",
formula='CO2',
monoisotopic_mass=43.989829,
average_mass=44.009546,
dict_composition={'C': 1, 'O': 2},
properties=IonTypeProperty.BACKWARD,
),
IonType.Y: FragmentIonInfo(
id=IonType.Y,
name="y-ion",
formula='H2O',
monoisotopic_mass=18.010565,
average_mass=18.015286,
dict_composition={'H': 2, 'O': 1},
properties=IonTypeProperty.BACKWARD,
),
IonType.Z: FragmentIonInfo(
id=IonType.Z,
name="z-ion",
formula='H-1N-1O',
monoisotopic_mass=0.984016,
average_mass=0.984761,
dict_composition={'H': -1, 'N': -1, 'O': 1},
properties=IonTypeProperty.BACKWARD,
),
IonType.Z_RADICAL: FragmentIonInfo(
id=IonType.Z_RADICAL,
name="z• radical ion",
formula='N-1O',
monoisotopic_mass=1.991841,
average_mass=1.992702,
dict_composition={'N': -1, 'O': 1},
properties=IonTypeProperty.BACKWARD,
),
IonType.Z_PLUS_H: FragmentIonInfo(
id=IonType.Z_PLUS_H,
name="z+H ion",
formula='HN-1O',
monoisotopic_mass=2.999666,
average_mass=3.000642,
dict_composition={'H': 1, 'N': -1, 'O': 1},
properties=IonTypeProperty.BACKWARD,
),
IonType.C_MINUS_H: FragmentIonInfo(
id=IonType.C_MINUS_H,
name="c-H ion",
formula='H2N',
monoisotopic_mass=16.018724,
average_mass=16.022585,
dict_composition={'H': 2, 'N': 1},
properties=IonTypeProperty.FORWARD,
),
IonType.IMMONIUM: FragmentIonInfo(
id=IonType.IMMONIUM,
name="Immonium",
formula='C-1O-1',
monoisotopic_mass=-27.994915,
average_mass=-28.010141,
dict_composition={'C': -1, 'O': -1},
properties=IonTypeProperty.INTERNAL,
),
IonType.D: FragmentIonInfo(
id=IonType.D,
name="d-ion",
formula='C2H3N',
monoisotopic_mass=41.026549,
average_mass=41.051997,
dict_composition={'C': 2, 'H': 3, 'N': 1},
properties=IonTypeProperty.FORWARD | IonTypeProperty.AA_SPECIFIC_FWD,
),
IonType.D_VALINE: FragmentIonInfo(
id=IonType.D_VALINE,
name="d-ion (valine)",
formula='C3H6N',
monoisotopic_mass=56.050024,
average_mass=56.086555,
dict_composition={'C': 3, 'H': 6, 'N': 1},
properties=IonTypeProperty.FORWARD | IonTypeProperty.AA_SPECIFIC_FWD,
),
IonType.DA: FragmentIonInfo(
id=IonType.DA,
name="da-ion",
formula=None,
monoisotopic_mass=None,
average_mass=None,
dict_composition={},
properties=IonTypeProperty.FORWARD | IonTypeProperty.AA_SPECIFIC_FWD,
),
IonType.DB: FragmentIonInfo(
id=IonType.DB,
name="db-ion",
formula=None,
monoisotopic_mass=None,
average_mass=None,
dict_composition={},
properties=IonTypeProperty.FORWARD | IonTypeProperty.AA_SPECIFIC_FWD,
),
IonType.DA_THREONINE: FragmentIonInfo(
id=IonType.DA_THREONINE,
name="da-ion (threonine)",
formula='C2H4NO',
monoisotopic_mass=58.029289,
average_mass=58.059343,
dict_composition={'C': 2, 'H': 4, 'N': 1, 'O': 1},
properties=IonTypeProperty.FORWARD | IonTypeProperty.AA_SPECIFIC_FWD,
),
IonType.DA_ISOLEUCINE: FragmentIonInfo(
id=IonType.DA_ISOLEUCINE,
name="da-ion (isoleucine)",
formula='C4H8N',
monoisotopic_mass=70.065674,
average_mass=70.113173,
dict_composition={'C': 4, 'H': 8, 'N': 1},
properties=IonTypeProperty.FORWARD | IonTypeProperty.AA_SPECIFIC_FWD,
),
IonType.DB_THREONINE: FragmentIonInfo(
id=IonType.DB_THREONINE,
name="db-ion (threonine)",
formula='C3H6N',
monoisotopic_mass=56.050024,
average_mass=56.086555,
dict_composition={'C': 3, 'H': 6, 'N': 1},
properties=IonTypeProperty.FORWARD | IonTypeProperty.AA_SPECIFIC_FWD,
),
IonType.DB_ISOLEUCINE: FragmentIonInfo(
id=IonType.DB_ISOLEUCINE,
name="db-ion (isoleucine)",
formula='C3H6N',
monoisotopic_mass=56.050024,
average_mass=56.086555,
dict_composition={'C': 3, 'H': 6, 'N': 1},
properties=IonTypeProperty.FORWARD | IonTypeProperty.AA_SPECIFIC_FWD,
),
IonType.V: FragmentIonInfo(
id=IonType.V,
name="v-ion",
formula='C2H2NO',
monoisotopic_mass=56.013639,
average_mass=56.043461,
dict_composition={'C': 2, 'H': 2, 'N': 1, 'O': 1},
properties=IonTypeProperty.BACKWARD | IonTypeProperty.AA_SPECIFIC_BWD,
),
IonType.W: FragmentIonInfo(
id=IonType.W,
name="w-ion",
formula='C3H3O',
monoisotopic_mass=55.01839,
average_mass=55.055435,
dict_composition={'C': 3, 'H': 3, 'O': 1},
properties=IonTypeProperty.BACKWARD,
),
IonType.W_VALINE: FragmentIonInfo(
id=IonType.W_VALINE,
name="w-ion (valine)",
formula='C4H6O',
monoisotopic_mass=70.041865,
average_mass=70.089993,
dict_composition={'C': 4, 'H': 6, 'O': 1},
properties=IonTypeProperty.BACKWARD | IonTypeProperty.AA_SPECIFIC_BWD,
),
IonType.WA_THREONINE: FragmentIonInfo(
id=IonType.WA_THREONINE,
name="wa-ion (threonine)",
formula='C3H4O2',
monoisotopic_mass=72.021129,
average_mass=72.062781,
dict_composition={'C': 3, 'H': 4, 'O': 2},
properties=IonTypeProperty.BACKWARD | IonTypeProperty.AA_SPECIFIC_BWD,
),
IonType.WA: FragmentIonInfo(
id=IonType.WA,
name="wa-ion",
formula=None,
monoisotopic_mass=None,
average_mass=None,
dict_composition={},
properties=IonTypeProperty.BACKWARD | IonTypeProperty.AA_SPECIFIC_BWD,
),
IonType.WB: FragmentIonInfo(
id=IonType.WB,
name="wb-ion",
formula=None,
monoisotopic_mass=None,
average_mass=None,
dict_composition={},
properties=IonTypeProperty.BACKWARD | IonTypeProperty.AA_SPECIFIC_BWD,
),
IonType.WA_ISOLEUCINE: FragmentIonInfo(
id=IonType.WA_ISOLEUCINE,
name="wa-ion (isoleucine)",
formula='C5H8O',
monoisotopic_mass=84.057515,
average_mass=84.11661,
dict_composition={'C': 5, 'H': 8, 'O': 1},
properties=IonTypeProperty.BACKWARD | IonTypeProperty.AA_SPECIFIC_BWD,
),
IonType.WB_THREONINE: FragmentIonInfo(
id=IonType.WB_THREONINE,
name="wb-ion (threonine)",
formula='C4H6O',
monoisotopic_mass=70.041865,
average_mass=70.089993,
dict_composition={'C': 4, 'H': 6, 'O': 1},
properties=IonTypeProperty.BACKWARD | IonTypeProperty.AA_SPECIFIC_BWD,
),
IonType.WB_ISOLEUCINE: FragmentIonInfo(
id=IonType.WB_ISOLEUCINE,
name="wb-ion (isoleucine)",
formula='C4H6O',
monoisotopic_mass=70.041865,
average_mass=70.089993,
dict_composition={'C': 4, 'H': 6, 'O': 1},
properties=IonTypeProperty.BACKWARD | IonTypeProperty.AA_SPECIFIC_BWD,
),
IonType.BY: FragmentIonInfo(
id=IonType.BY,
name="by internal fragment",
formula='C-1O-1',
monoisotopic_mass=-27.994915,
average_mass=-28.010141,
dict_composition={'C': -1, 'O': -1},
properties=IonTypeProperty.INTERNAL,
),
IonType.AX: FragmentIonInfo(
id=IonType.AX,
name="ax internal fragment",
formula='C-1O-1',
monoisotopic_mass=-27.994915,
average_mass=-28.010141,
dict_composition={'C': -1, 'O': -1},
properties=IonTypeProperty.INTERNAL,
),
IonType.CZ: FragmentIonInfo(
id=IonType.CZ,
name="cz internal fragment",
formula='C-1O-1',
monoisotopic_mass=-27.994915,
average_mass=-28.010141,
dict_composition={'C': -1, 'O': -1},
properties=IonTypeProperty.INTERNAL,
),
IonType.AY: FragmentIonInfo(
id=IonType.AY,
name="ay internal fragment",
formula='C-2O-2',
monoisotopic_mass=-55.989829,
average_mass=-56.020282,
dict_composition={'C': -2, 'O': -2},
properties=IonTypeProperty.INTERNAL,
),
IonType.AZ: FragmentIonInfo(
id=IonType.AZ,
name="az internal fragment",
formula='C-2H-1N-1O-2',
monoisotopic_mass=-71.000728,
average_mass=-71.034926,
dict_composition={'C': -2, 'H': -1, 'N': -1, 'O': -2},
properties=IonTypeProperty.INTERNAL,
),
IonType.BX: FragmentIonInfo(
id=IonType.BX,
name="bx internal fragment",
formula='',
monoisotopic_mass=0.0,
average_mass=0.0,
dict_composition={},
properties=IonTypeProperty.INTERNAL,
),
IonType.BZ: FragmentIonInfo(
id=IonType.BZ,
name="bz internal fragment",
formula='C-1H-1N-1O-1',
monoisotopic_mass=-43.005814,
average_mass=-43.024785,
dict_composition={'C': -1, 'H': -1, 'N': -1, 'O': -1},
properties=IonTypeProperty.INTERNAL,
),
IonType.CX: FragmentIonInfo(
id=IonType.CX,
name="cx internal fragment",
formula='N',
monoisotopic_mass=14.003074,
average_mass=14.006703,
dict_composition={'N': 1},
properties=IonTypeProperty.INTERNAL,
),
IonType.CY: FragmentIonInfo(
id=IonType.CY,
name="cy internal fragment",
formula='C-1H-1NO-1',
monoisotopic_mass=-14.999666,
average_mass=-15.011378,
dict_composition={'C': -1, 'H': -1, 'N': 1, 'O': -1},
properties=IonTypeProperty.INTERNAL,
),
}