ACCESSION: MSBNK-BAFG-CSL2311096198
RECORD_TITLE: Ifosfamide; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Ifosfamide
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₇H₁₅Cl₂N₂O₂P
CH$EXACT_MASS: 260.0248
CH$SMILES: ClCCN[P]1(=O)OCCCN1CCCl
CH$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: INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.429 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 261.0321
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0gvo-9720000000-720286baff1d35536f68
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  44.0581 0.4 10
  56.0542 3 82
  63.0052 15.3 419
  63.9978 0.7 19
  78.0136 9.4 257
  78.0356 1.3 35
  79.9937 0.8 21
  82.0677 0.5 13
  84.0836 0.5 13
  92.0285 36.4 999
  92.0684 0.8 21
  98.9406 0.7 19
  106.0046 0.8 21
  118.0071 1.4 38
  118.0413 0.6 16
  120.0565 5.9 161
  123.9757 0.9 24
  125.9513 6.1 167
  126.9685 0.7 19
  127.9662 1.3 35
  128.0266 1.2 32
  141.9812 1 27
  146.0367 1.8 49
  146.0466 0.5 13
  153.9822 29 795
  182.0137 5.3 145
  233.0012 6.2 170
  261.0333 10.2 279
//