ACCESSION: EA257904
RECORD_TITLE: Cyclophosphamide; LC-ESI-ITFT; MS2; 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  56.0495 1 C3H6N+ 56.0495 -0.46
  58.0651 1 C3H8N+ 58.0651 0.07
  62.9995 1 CH4OP+ 62.9994 1.78
  70.065 1 C4H8N+ 70.0651 -1.65
  78.0106 1 C2H5ClN+ 78.0105 1.24
  106.0419 1 C3H9NOP+ 106.0416 2.2
  110.0002 1 C2H5ClNO2+ 110.0003 -1.57
  112.0156 1 C2H7ClNO2+ 112.016 -3.68
  120.0209 1 C3H7NO2P+ 120.0209 -0.18
  138.0314 1 C4H9ClNO2+ 138.0316 -1.4
  140.0029 1 C4H8Cl2N+ 140.0028 0.42
  142.0185 1 C7H7ClO+ 142.018 3.63
  155.9972 1 C7H5ClO2+ 155.9973 -0.5
  167.9969 1 C4H8ClNO2P+ 167.9976 -3.86
  185.0241 1 C4H11ClN2O2P+ 185.0241 -0.32
  199.04 1 C5H13ClN2O2P+ 199.0398 1.21
  233.0007 1 C5H12Cl2N2O2P+ 233.0008 -0.37
  261.0322 1 C7H16Cl2N2O2P+ 261.0321 0.36
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  56.0495 22557.9 33
  58.0651 32449.5 47
  62.9995 16623.8 24
  70.065 8442 12
  78.0106 11542.5 16
  106.0419 226830.6 333
  110.0002 39664.3 58
  112.0156 3351 4
  120.0209 63878.5 94
  138.0314 114397.5 168
  140.0029 678590.2 999
  142.0185 211646.4 311
  155.9972 3896.6 5
  167.9969 3889.2 5
  185.0241 11298.3 16
  199.04 9978.6 14
  233.0007 191826.1 282
  261.0322 434175.4 639
