ACCESSION: MSBNK-Athens_Univ-AU272301
RECORD_TITLE: Ifosfamide; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2723

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$EXACT_MASS: 260.0248197
CH$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 C07047
CH$LINK: PUBCHEM CID:3690
CH$LINK: INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3562
CH$LINK: COMPTOX DTXSID7020760

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.835 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 261.0319
MS$FOCUSED_ION: PRECURSOR_M/Z 261.0321
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-03di-0090000000-4266ac7eb26ea6b4bda8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  153.9808 C7H3ClO2+ 4 153.9816 -5.17
  182.0119 C5H10ClNO2P+ 3 182.0132 -7.4
  233.0002 C5H12Cl2N2O2P+ 1 233.0008 -2.75
  234.9969 C5H12Cl[37]ClN2O2P+ 1 234.9984 -6.17
  261.0322 C7H16Cl2N2O2P+ 1 261.0321 0.45
  262.035 C6[13]CH16Cl2N2O2P+ 1 262.036 -3.74
  263.0289 C7H16Cl[37]ClN2O2P+ 1 263.0297 -2.84
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  153.9808 11672 5
  182.0119 19768 8
  233.0002 47164 20
  234.9969 26068 11
  261.0322 2292876 999
  262.035 179776 78
  263.0289 1789436 779
//