ACCESSION: MSBNK-Eawag-EA268303
RECORD_TITLE: Ifosfamide; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$SPLASH: splash10-03di-0090000000-c26cb9c6b0b1cafbc7c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9997 C2H4Cl+ 2 62.9996 2.16
  78.0106 C2H5ClN+ 2 78.0105 0.86
  92.0261 C3H7ClN+ 2 92.0262 -0.25
  120.0574 C5H11ClN+ 2 120.0575 -0.28
  127.9667 C2H4Cl2NO+ 2 127.9664 2.3
  146.0366 C5H9NO2P+ 4 146.0365 0.26
  153.9819 C3H6ClNO2P+ 4 153.9819 -0.12
  182.0132 C5H10ClNO2P+ 3 182.0132 0
  200.0237 C6H12Cl2NO2+ 1 200.024 -1.1
  217.9894 C5H11Cl2NO2P+ 1 217.9899 -2.19
  233.0007 C5H12Cl2N2O2P+ 1 233.0008 -0.24
  261.0321 C7H16Cl2N2O2P+ 1 261.0321 -0.02
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  62.9997 50611.3 1
  78.0106 741409 19
  92.0261 1198913.2 31
  120.0574 409692.3 10
  127.9667 53649.2 1
  146.0366 131047.6 3
  153.9819 1170696.7 30
  182.0132 2348175.9 61
  200.0237 807341.6 21
  217.9894 62503.9 1
  233.0007 5095335.9 134
  261.0321 37913462.6 999
//