ACCESSION: MSBNK-UFZ-WANA234825AF82PH
RECORD_TITLE: Ifosfamide; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0006-9200000000-45580e3b830c65e5e2ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0649 C3H8N+ 1 58.0651 -3.45
  62.9994 CH4OP+ 2 62.9994 -0.97
  63.9946 H3NOP+ 3 63.9947 -1.31
  67.0541 C5H7+ 1 67.0542 -2.47
  72.0442 C3H6NO+ 1 72.0444 -2.43
  80.0261 C2H7ClN+ 2 80.0262 -0.97
  82.0651 C5H8N+ 2 82.0651 -0.73
  84.0808 C5H10N+ 2 84.0808 0.03
  92.0261 C3H7ClN+ 3 92.0262 -0.72
  98 CH5ClNO2+ 1 98.0003 -3.58
  106.0051 C2H5NO2P+ 3 106.0052 -1.05
  109.0048 C3H6ClO2+ 1 109.0051 -3.02
  115.966 ClH4NO2P+ 3 115.9663 -2.41
  116.9501 CH3Cl2O2+ 1 116.9505 -2.74
  118.0051 C3H5NO2P+ 3 118.0052 -1.13
  118.0417 C5H9ClN+ 3 118.0418 -0.5
  120.0574 C5H11ClN+ 3 120.0575 -0.57
  124.0158 C3H7ClNO2+ 1 124.016 -1.7
  125.9505 CH2ClNO2P+ 2 125.9506 -0.97
  127.9661 CH4ClNO2P+ 3 127.9663 -1.31
  128.0261 C6H7ClN+ 3 128.0262 -0.61
  132.0808 C5H13N2P+ 1 132.0811 -1.94
  136.0156 C4H7ClNO2+ 2 136.016 -2.55
  141.9817 C2H6ClNO2P+ 3 141.9819 -1.27
  153.9818 C3H6ClNO2P+ 4 153.9819 -0.74
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  58.0649 6459.1 10
  62.9994 249254.9 420
  63.9946 6248.3 10
  67.0541 6711.2 11
  72.0442 3854.4 6
  80.0261 6225.8 10
  82.0651 9851.8 16
  84.0808 5363.2 9
  92.0261 591586.9 999
  98 6111.4 10
  106.0051 9652.4 16
  109.0048 2751.6 4
  115.966 2637 4
  116.9501 22674.3 38
  118.0051 3017 5
  118.0417 4049.9 6
  120.0574 31011.4 52
  124.0158 6594.7 11
  125.9505 12948.7 21
  127.9661 9381.8 15
  128.0261 9289 15
  132.0808 1896.8 3
  136.0156 8257.7 13
  141.9817 10151.4 17
  153.9818 99437.1 167
//