ACCESSION: MSBNK-Eawag-EA268314
RECORD_TITLE: Ifosfamide; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2683

CH$NAME: Ifosfamide
CH$NAME: Isophosphamide
CH$NAME: N,3-Bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₅Cl₂N₂O₂P
CH$EXACT_MASS: 260.0248
CH$SMILES: ClCCN(P(OC1)(=O)NCCCl)CC1
CH$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: KEGG C07047
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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 261.0321
MS$FOCUSED_ION: PRECURSOR_M/Z 261.0321
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-001i-0490000000-661cabcd304902a3d4b5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.0106 C2H5ClN+ 2 78.0105 0.86
  92.0262 C3H7ClN+ 2 92.0262 0.4
  115.9665 ClH4NO2P+ 3 115.9663 1.73
  118.0418 CH12ClN2P+ 3 118.0421 -2.83
  120.0576 C5H11ClN+ 2 120.0575 0.8
  125.9509 C2H2Cl2NO+ 2 125.9508 0.43
  127.9664 C2H4Cl2NO+ 3 127.9664 -0.43
  128.0261 C6H7ClN+ 3 128.0262 -0.65
  139.9666 C3H4Cl2NO+ 3 139.9664 1.1
  141.9821 C3H6Cl2NO+ 3 141.9821 0.17
  146.0366 C5H9NO2P+ 4 146.0365 0.33
  153.9819 C3H6ClNO2P+ 4 153.9819 0.01
  164.9865 C5H7ClO2P+ 3 164.9867 -0.97
  182.0133 C6H10Cl2NO+ 3 182.0134 -0.42
  184.0293 C6H12Cl2NO+ 2 184.029 1.6
  185.0241 C4H11ClN2O2P+ 2 185.0241 -0.15
  199.04 C6H13Cl2N2O+ 2 199.0399 0.08
  200.0238 C6H12Cl2NO2+ 1 200.024 -0.6
  217.99 C5H11Cl2NO2P+ 1 217.9899 0.52
  225.055 C7H15ClN2O2P+ 1 225.0554 -1.73
  233.0008 C5H12Cl2N2O2P+ 1 233.0008 -0.07
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  78.0106 255645.1 16
  92.0262 572630.3 37
  115.9665 17572.5 1
  118.0418 17497.1 1
  120.0576 377005.1 24
  125.9509 23963 1
  127.9664 54190.9 3
  128.0261 42016 2
  139.9666 18953.6 1
  141.9821 23333.4 1
  146.0366 385870.3 25
  153.9819 2223135.4 146
  164.9865 26863.3 1
  182.0133 4417905 291
  184.0293 22107.4 1
  185.0241 30503.6 2
  199.04 23292.8 1
  200.0238 338794.1 22
  217.99 112332 7
  225.055 20859.6 1
  233.0008 15117721.3 999
//