ACCESSION: MSBNK-UFZ-WANA234813D9F1PH
RECORD_TITLE: Ifosfamide; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-0f6x-8920000000-9a4717c69ce0c9dd1da3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9994 CH4OP+ 2 62.9994 -0.93
  67.054 C5H7+ 1 67.0542 -3.04
  72.0444 C3H6NO+ 1 72.0444 0.65
  78.0104 C2H5ClN+ 2 78.0105 -0.91
  80.026 CH7NOP+ 3 80.026 0.13
  82.0652 C5H8N+ 2 82.0651 0.81
  84.0807 C5H10N+ 2 84.0808 -1.09
  92.0261 C3H7ClN+ 2 92.0262 -0.2
  114.1275 C7H16N+ 1 114.1277 -1.72
  115.9662 ClH4NO2P+ 3 115.9663 -0.38
  116.9503 CH3Cl2O2+ 1 116.9505 -1.05
  118.006 ClH8N2OP+ 2 118.0057 2.62
  118.0418 C5H9ClN+ 3 118.0418 -0.12
  120.0574 C5H11ClN+ 3 120.0575 -0.44
  124.0156 C3H7ClNO2+ 1 124.016 -2.88
  125.9506 CH2ClNO2P+ 2 125.9506 0.16
  126.9706 C2H5ClO2P+ 2 126.971 -3.29
  127.9662 CH4ClNO2P+ 3 127.9663 -0.44
  128.0259 C5H7NOP+ 3 128.026 -0.56
  141.9819 C2H6ClNO2P+ 3 141.9819 -0.22
  146.0365 C5H9NO2P+ 4 146.0365 -0.05
  153.9819 C3H6ClNO2P+ 4 153.9819 -0.26
  155.9974 C7H5ClO2+ 4 155.9973 1.14
  164.0471 C6H11ClNO2+ 3 164.0473 -1.18
  182.0132 C5H10ClNO2P+ 3 182.0132 -0.04
  200.0238 C6H12Cl2NO2+ 2 200.024 -0.84
  233.0008 C5H12Cl2N2O2P+ 1 233.0008 0.13
  261.0321 C7H16Cl2N2O2P+ 1 261.0321 -0.09
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  62.9994 14510.2 22
  67.054 6474.2 9
  72.0444 2682.4 4
  78.0104 208527 317
  80.026 5972.4 9
  82.0652 4595.2 7
  84.0807 6661.3 10
  92.0261 655656.9 999
  114.1275 3675 5
  115.9662 4152 6
  116.9503 12071.2 18
  118.006 1817.4 2
  118.0418 10386.1 15
  120.0574 127589.8 194
  124.0156 2607.8 3
  125.9506 9135.3 13
  126.9706 2595.5 3
  127.9662 13723.2 20
  128.0259 6783.3 10
  141.9819 20941.1 31
  146.0365 41302.5 62
  153.9819 504902.7 769
  155.9974 3064.9 4
  164.0471 2855.8 4
  182.0132 166869.6 254
  200.0238 23810.7 36
  233.0008 160220.2 244
  261.0321 124585.8 189
//