ACCESSION: EA257907
RECORD_TITLE: Cyclophosphamide; LC-ESI-ITFT; MS2; 90%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$ANNOTATION: m/z num {formula mass error(ppm)}
  56.0494 1 C3H6N+ 56.0495 -0.99
  58.065 1 C3H8N+ 58.0651 -1.3
  62.9996 1 CH4OP+ 62.9994 2.26
  70.0653 1 C4H8N+ 70.0651 1.77
  78.0105 1 C2H5ClN+ 78.0105 -0.68
  91.9899 1 C2H3ClNO+ 91.9898 1.98
  102.0108 1 C4H5ClN+ 102.0105 3.2
  104.0261 1 C4H7ClN+ 104.0262 -0.22
  106.0417 1 C3H9NOP+ 106.0416 1.07
  110.0003 1 C2H5ClNO2+ 110.0003 -0.2
  112.0159 1 C2H7ClNO2+ 112.016 -0.74
  120.0209 1 C3H7NO2P+ 120.0209 0.15
  138.0313 1 C4H9ClNO2+ 138.0316 -2.55
  140.0027 1 C3H8ClNOP+ 140.0027 0.61
  141.9811 1 C6H3ClO2+ 141.9816 -3.58
  142.0184 1 C7H7ClO+ 142.018 3
  233.0012 1 C5H12Cl2N2O2P+ 233.0008 1.56
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  56.0494 38829.1 438
  58.065 22011.6 248
  62.9996 86174.1 973
  70.0653 4441 50
  78.0105 14838.1 167
  91.9899 3734.2 42
  102.0108 3649.9 41
  104.0261 8492.1 95
  106.0417 12769.8 144
  110.0003 3263.3 36
  112.0159 10565.5 119
  120.0209 19623.1 221
  138.0313 5429.7 61
  140.0027 88418.9 999
  141.9811 6156.2 69
  142.0184 19357.8 218
  233.0012 2960.3 33
