ACCESSION: MSBNK-BAFG-CSL2311109764
RECORD_TITLE: Cyclophosphamide; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.10
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$NAME: Cyclophosphamide
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₇H₁₅Cl₂N₂O₂P
CH$EXACT_MASS: 260.0248
CH$SMILES: C1CNP(=O)(OC1)N(CCCl)CCCl
CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)
CH$LINK: CAS 50-18-0
CH$LINK: INCHIKEY CMSMOCZEIVJLDB-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 7.465 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$SPLASH: splash10-01ox-9700000000-6624d7592063bd9642b6
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  42.0501 0.5 11
  44.0599 1.2 26
  54.0411 0.6 13
  56.0591 19.1 424
  57.0652 1.4 31
  58.0739 6.2 137
  63.0078 45 999
  64.9852 1.4 31
  68.0595 0.7 15
  69.0648 0.7 15
  70.0718 2.3 51
  78.0154 7.1 157
  79.9931 1.4 31
  91.9926 12 266
  94.0078 5.7 126
  98.9426 0.5 11
  102.0119 5.4 119
  104.0287 4.3 95
  106.0071 2.9 64
  106.0435 5.9 130
  111.9739 1.5 33
  113.9905 1.1 24
  120.0219 9.9 219
  123.972 2 44
  140.0038 43.5 965
  141.9852 2.8 62
  142.0199 10.8 239
//