ACCESSION: MSBNK-BAFG-CSL2311109772
RECORD_TITLE: Cyclophosphamide; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-03dl-9300000000-4e6a12d595361c9b3ae1
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  42.0494 0.8 30
  43.0574 0.7 26
  44.0609 0.8 30
  54.0425 0.5 18
  56.0594 9.1 345
  57.0678 0.7 26
  58.0738 3.4 129
  63.0077 26.3 999
  63.0359 0.5 18
  64.9855 1.7 64
  70.0728 0.7 26
  78.0155 3 113
  79.9919 1.5 56
  91.9927 7.4 281
  94.0099 2.3 87
  97.9591 0.6 22
  102.0128 2.3 87
  104.0282 2 75
  106.0065 1.4 53
  106.0434 1.5 56
  111.9742 0.6 22
  113.9923 0.4 15
  120.0218 2.3 87
  123.9715 1 37
  140.0024 6 227
  141.984 0.6 22
  142.0199 1.9 72
//