ACCESSION: MSBNK-UFZ-UF411901
RECORD_TITLE: Cyclophosphamide; LC-ESI-ITFT; MS2; CE: 55; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$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$SPLASH: splash10-0006-0900000000-5490a2b493bfde967fa3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0654 H11N2P+ 2 70.0654 -0.26
  78.0109 C2H5ClN+ 1 78.0105 4.48
  94.0057 C2H5ClNO+ 2 94.0054 3.11
  102.0111 ClH8N2P+ 1 102.0108 3.07
  104.0267 ClH10N2P+ 1 104.0265 2.51
  106.0423 ClH12N2P+ 2 106.0421 1.47
  110.0007 C2H5ClNO2+ 1 110.0003 3.53
  112.0164 C2H7ClNO2+ 1 112.016 4.03
  120.0215 CH10Cl2N2+ 3 120.0216 -0.44
  138.0322 CH12Cl2N2O+ 3 138.0321 0.55
  140.0035 Cl2H11N2P+ 1 140.0031 2.84
  141.9828 C3H6Cl2NO+ 1 141.9821 4.76
  142.0191 Cl2H13N2P+ 2 142.0188 2.08
  155.9986 Cl2H11N2OP+ 1 155.9981 3.29
  171.0093 C4H9Cl2N2O+ 1 171.0086 4.1
  185.0254 C3H16Cl2O2P+ 1 185.0259 -3.14
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  70.0654 7771.2 12
  78.0109 10394.8 16
  94.0057 4229.9 6
  102.0111 3646 5
  104.0267 3423.1 5
  106.0423 149680.6 236
  110.0007 32758.5 51
  112.0164 8402.5 13
  120.0215 93821.6 148
  138.0322 103219.7 163
  140.0035 630955.4 999
  141.9828 16223.7 25
  142.0191 178697.1 282
  155.9986 3303.6 5
  171.0093 5691.9 9
  185.0254 4230.6 6
//