ACCESSION: MSBNK-UFZ-WANA2348237762PH
RECORD_TITLE: Ifosfamide; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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 7.030 min

MS$FOCUSED_ION: BASE_PEAK 307.1122
MS$FOCUSED_ION: PRECURSOR_M/Z 261.0321
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2372248
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$SPLASH: splash10-0006-9300000000-07c92ce8baa98fe764e3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0492 C3H6N+ 1 56.0495 -4.68
  58.0649 C3H8N+ 1 58.0651 -3.13
  62.9994 CH4OP+ 2 62.9994 -0.54
  63.9946 H3NOP+ 3 63.9947 -1.37
  67.054 C5H7+ 1 67.0542 -3.04
  72.0443 C3H6NO+ 1 72.0444 -0.95
  78.0104 C2H5ClN+ 2 78.0105 -1.04
  80.0261 C2H7ClN+ 2 80.0262 -0.78
  82.0651 C5H8N+ 2 82.0651 -0.73
  84.0808 C5H10N+ 2 84.0808 -0.06
  92.0261 C3H7ClN+ 3 92.0262 -0.3
  98 CH5ClNO2+ 1 98.0003 -2.96
  106.0051 C2H5NO2P+ 3 106.0052 -1.27
  109.0049 C3H6ClO2+ 1 109.0051 -2.04
  115.9662 ClH4NO2P+ 3 115.9663 -0.89
  116.9503 CH3Cl2O2+ 1 116.9505 -1.5
  118.0051 C3H5NO2P+ 3 118.0052 -1.33
  118.0418 C5H9ClN+ 3 118.0418 -0.44
  120.0574 C5H11ClN+ 3 120.0575 -0.57
  123.9718 C3H4Cl2N+ 2 123.9715 2.26
  124.0157 C3H7ClNO2+ 1 124.016 -2.26
  125.9505 CH2ClNO2P+ 2 125.9506 -1.16
  127.9662 CH4ClNO2P+ 3 127.9663 -0.18
  128.0258 C5H7NOP+ 2 128.026 -1.25
  136.0158 C4H7ClNO2+ 3 136.016 -0.98
  141.9818 C2H6ClNO2P+ 3 141.9819 -1.05
  146.0365 C5H9NO2P+ 4 146.0365 -0.14
  153.9819 C3H6ClNO2P+ 4 153.9819 -0.24
  182.0137 C2H13Cl2N2OP+ 3 182.0137 -0.02
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  56.0492 53605 93
  58.0649 3768.4 6
  62.9994 123380 214
  63.9946 2367.7 4
  67.054 5131.2 8
  72.0443 6431.1 11
  78.0104 79701.3 138
  80.0261 5242 9
  82.0651 8346.4 14
  84.0808 6098.2 10
  92.0261 574608.2 999
  98 3503.2 6
  106.0051 8820.7 15
  109.0049 1774 3
  115.9662 2762 4
  116.9503 27540 47
  118.0051 4523.7 7
  118.0418 6230.2 10
  120.0574 44918.5 78
  123.9718 2179.3 3
  124.0157 6591.3 11
  125.9505 11368.9 19
  127.9662 7037.2 12
  128.0258 6730.6 11
  136.0158 11349.1 19
  141.9818 14600.1 25
  146.0365 4113.4 7
  153.9819 168437.5 292
  182.0137 1780 3
//