ACCESSION: EA257912
RECORD_TITLE: Cyclophosphamide; LC-ESI-ITFT; MS2; 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  56.0494 1 C3H6N+ 56.0495 -1.17
  58.0651 1 C3H8N+ 58.0651 -0.96
  62.9996 1 CH4OP+ 62.9994 2.26
  70.0652 1 C4H8N+ 70.0651 0.92
  102.01 1 C3H5NOP+ 102.0103 -2.81
  104.0262 1 C4H7ClN+ 104.0262 0.35
  106.0417 1 C3H9NOP+ 106.0416 0.59
  110.0004 1 C2H5ClNO2+ 110.0003 0.89
  112.0157 1 C2H7ClNO2+ 112.016 -2.79
  120.0208 1 C3H7NO2P+ 120.0209 -0.6
  124.0158 1 C3H7ClNO2+ 124.016 -1.55
  138.0313 1 C4H9ClNO2+ 138.0316 -2.12
  140.0027 1 C3H8ClNOP+ 140.0027 0.47
  141.9818 1 C6H3ClO2+ 141.9816 1.28
  142.0183 1 C7H7ClO+ 142.018 2.16
  225.0549 1 C7H15ClN2O2P+ 225.0554 -2.44
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  56.0494 23378.3 201
  58.0651 11675.3 100
  62.9996 27352.2 236
  70.0652 4200.8 36
  102.01 2912.2 25
  104.0262 4404.5 38
  106.0417 18377 158
  110.0004 4382.2 37
  112.0157 4708.7 40
  120.0208 17417.9 150
  124.0158 2701.3 23
  138.0313 14115.7 121
  140.0027 115678.2 999
  141.9818 8630.2 74
  142.0183 28095.5 242
  225.0549 3262 28
