ACCESSION: MSBNK-UFZ-UF411902
RECORD_TITLE: Cyclophosphamide; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4119

CH$NAME: Cyclophosphamide
CH$NAME: N,N-Bis(2-chloroethyl)-2-oxo-1,3,2$l^{5}-oxazaphosphinan-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₅Cl₂N₂O₂P
CH$EXACT_MASS: 260.0248
CH$SMILES: ClCCN(CCCl)P1(=O)NCCCO1
CH$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: CHEBI 4027
CH$LINK: KEGG C07888
CH$LINK: PUBCHEM CID:2907
CH$LINK: INCHIKEY CMSMOCZEIVJLDB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2804
CH$LINK: COMPTOX DTXSID5020364

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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 20.254 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 261.0332
MS$FOCUSED_ION: PRECURSOR_M/Z 261.0321
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-0006-0900000000-456626f46e480e0ac670
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0654 H11N2P+ 2 70.0654 -0.37
  78.0109 C2H5ClN+ 1 78.0105 4.68
  94.0058 C2H5ClNO+ 1 94.0054 4.41
  102.0109 ClH8N2P+ 2 102.0108 0.53
  104.0267 ClH10N2P+ 1 104.0265 2.15
  106.0423 ClH12N2P+ 2 106.0421 1.98
  110.0007 C2H5ClNO2+ 1 110.0003 3.39
  112.0165 C2H7ClNO2+ 1 112.016 4.44
  138.0322 CH12Cl2N2O+ 3 138.0321 0.77
  140.0035 Cl2H11N2P+ 2 140.0031 2.62
  141.9827 C3H6Cl2NO+ 1 141.9821 4.44
  142.0192 Cl2H13N2P+ 2 142.0188 2.62
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  70.0654 6329.4 30
  78.0109 16129.6 77
  94.0058 4699 22
  102.0109 8090 38
  104.0267 11500.7 55
  106.0423 35959.7 172
  110.0007 9357.7 44
  112.0165 12762.3 61
  138.0322 18019.9 86
  140.0035 208089.7 999
  141.9827 17456.4 83
  142.0192 49075.9 235
//