ACCESSION: EA257911
RECORD_TITLE: Cyclophosphamide; LC-ESI-ITFT; MS2; 60%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2579
CH$NAME: Cyclophosphamide
CH$NAME: N,N-bis(2-chloroethyl)-2-oxidanylidene-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$LINK: KEGG D07760
CH$LINK: PUBCHEM CID:2907
CH$LINK: INCHIKEY CMSMOCZEIVJLDB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2804
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 261.0328
MS$FOCUSED_ION: PRECURSOR_M/Z 261.0321
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  56.0494 1 C3H6N+ 56.0495 -1.35
  58.0651 1 C3H8N+ 58.0651 -0.96
  62.9995 1 CH4OP+ 62.9994 1.94
  70.0652 1 C4H8N+ 70.0651 0.35
  78.0105 1 C2H5ClN+ 78.0105 0.21
  102.0103 1 C3H5NOP+ 102.0103 -0.46
  106.0417 1 C3H9NOP+ 106.0416 0.97
  110 1 C2H5ClNO2+ 110.0003 -2.66
  112.0157 1 C2H7ClNO2+ 112.016 -2.34
  120.0208 1 C3H7NO2P+ 120.0209 -0.51
  138.0314 1 C4H9ClNO2+ 138.0316 -1.76
  140.0028 1 C4H8Cl2N+ 140.0028 -0.44
  141.9818 1 C6H3ClO2+ 141.9816 1.14
  142.0183 1 C7H7ClO+ 142.018 2.51
  167.9976 1 C4H8ClNO2P+ 167.9976 -0.05
  197.0251 1 C6H11Cl2N2O+ 197.0243 3.99
  233.0011 1 C5H12Cl2N2O2P+ 233.0008 1.48
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  56.0494 21548.5 83
  58.0651 17608.7 68
  62.9995 15846 61
  70.0652 6446.2 25
  78.0105 4408 17
  102.0103 2410.2 9
  106.0417 54796.3 213
  110 13282.2 51
  112.0157 5341.5 20
  120.0208 33191.3 129
  138.0314 42313.8 164
  140.0028 256732.7 999
  141.9818 9241.3 35
  142.0183 70362.9 273
  167.9976 2641.3 10
  197.0251 3180.2 12
  233.0011 10370.5 40
