ACCESSION: MSBNK-UFZ-WANA2348155BE0PH
RECORD_TITLE: Ifosfamide; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Ifosfamide
CH$NAME: N,3-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₅Cl₂N₂O₂P
CH$EXACT_MASS: 260.02481971
CH$SMILES: ClCCNP1(=O)OCCCN1CCCl
CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)
CH$LINK: CAS 3778-73-2
CH$LINK: CHEBI 5864
CH$LINK: KEGG D00343
CH$LINK: PUBCHEM CID:3690
CH$LINK: INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3562
CH$LINK: COMPTOX DTXSID7020760

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.032 min

MS$FOCUSED_ION: BASE_PEAK 307.1121
MS$FOCUSED_ION: PRECURSOR_M/Z 261.0321
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2944202.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-0f6x-9700000000-6bbf2c31347c21224b40
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9994 CH4OP+ 2 62.9994 -0.99
  67.054 C5H7+ 1 67.0542 -3.16
  72.0442 C3H6NO+ 1 72.0444 -2.21
  80.026 CH7NOP+ 3 80.026 0.8
  82.0651 C5H8N+ 2 82.0651 -0.12
  84.0808 C5H10N+ 2 84.0808 -0.09
  92.0261 C3H7ClN+ 3 92.0262 -0.7
  114.1278 C7H16N+ 1 114.1277 1.02
  116.9502 CH3Cl2O2+ 1 116.9505 -1.9
  118.0058 ClH8N2OP+ 3 118.0057 0.87
  118.0417 C5H9ClN+ 3 118.0418 -0.51
  124.0157 C3H7ClNO2+ 1 124.016 -2.39
  125.9504 CH2ClNO2P+ 2 125.9506 -1.36
  126.971 C2H5ClO2P+ 2 126.971 -0.22
  127.9662 CH4ClNO2P+ 3 127.9663 -0.74
  128.0259 C5H7NOP+ 3 128.026 -0.92
  139.9659 C2H4ClNO2P+ 3 139.9663 -2.5
  146.0365 C5H9NO2P+ 3 146.0365 -0.47
  153.9818 C3H6ClNO2P+ 4 153.9819 -0.75
  155.9967 C7H5ClO2+ 1 155.9973 -3.75
  164.0469 C6H11ClNO2+ 2 164.0473 -2.48
  182.0131 C5H10ClNO2P+ 3 182.0132 -0.71
  200.0231 C6H12Cl2NO2+ 1 200.024 -4.12
  233.0007 C5H12Cl2N2O2P+ 1 233.0008 -0.39
  261.0322 C7H16Cl2N2O2P+ 1 261.0321 0.49
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  62.9994 40856.6 51
  67.054 6740.1 8
  72.0442 3772.9 4
  80.026 6947.6 8
  82.0651 7773.8 9
  84.0808 7885.5 9
  92.0261 799842.2 999
  114.1278 2027.4 2
  116.9502 20277.3 25
  118.0058 1751.8 2
  118.0417 14832.4 18
  124.0157 4699.7 5
  125.9504 11145.8 13
  126.971 4928.1 6
  127.9662 14900.5 18
  128.0259 10642 13
  139.9659 3053.1 3
  146.0365 27337.2 34
  153.9818 500769.8 625
  155.9967 3357.2 4
  164.0469 2858.7 3
  182.0131 59587.9 74
  200.0231 4219.5 5
  233.0007 38171.7 47
  261.0322 14282.3 17
//