ACCESSION: MSBNK-UFZ-UF411903
RECORD_TITLE: Cyclophosphamide; LC-ESI-ITFT; MS2; CE: 35; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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$SPLASH: splash10-0006-0900000000-e3ecee739b09050e915a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  94.0051 C2H5ClNO+ 3 94.0054 -3.62
  106.0423 ClH12N2P+ 2 106.0421 1.62
  110.0008 C2H5ClNO2+ 1 110.0003 4.57
  120.0215 CH10Cl2N2+ 4 120.0216 -0.56
  140.0036 Cl2H11N2P+ 1 140.0031 3.06
  142.0191 Cl2H13N2P+ 2 142.0188 2.3
  155.9986 Cl2H11N2OP+ 1 155.9981 3.39
  171.0087 C4H9Cl2N2O+ 3 171.0086 0.09
  185.0252 C3H16Cl2O2P+ 2 185.0259 -4.13
  197.0254 C4H16Cl2O2P+ 1 197.0259 -2.57
  199.041 C2H16Cl2N3OP+ 1 199.0403 3.7
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  94.0051 2083.2 4
  106.0423 254505.2 517
  110.0008 1845.3 3
  120.0215 13113.3 26
  140.0036 491282.7 999
  142.0191 201115.1 408
  155.9986 2343.9 4
  171.0087 1725.1 3
  185.0252 16720 33
  197.0254 2130 4
  199.041 9651.9 19
//