ACCESSION: EA257910
RECORD_TITLE: Cyclophosphamide; LC-ESI-ITFT; MS2; 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  56.0494 1 C3H6N+ 56.0495 -1.17
  58.0651 1 C3H8N+ 58.0651 -1.13
  62.9994 1 CH4OP+ 62.9994 0.19
  70.0651 1 C4H8N+ 70.0651 -0.51
  78.0105 1 C2H5ClN+ 78.0105 0.34
  102.01 1 C3H5NOP+ 102.0103 -2.81
  106.0417 1 C3H9NOP+ 106.0416 0.88
  110 1 C2H5ClNO2+ 110.0003 -2.66
  120.0208 1 C3H7NO2P+ 120.0209 -1.18
  138.0314 1 C4H9ClNO2+ 138.0316 -2.05
  140.0027 1 C4H8Cl2N+ 140.0028 -0.58
  142.0183 1 C7H7ClO+ 142.018 2.37
  155.9972 1 C7H5ClO2+ 155.9973 -0.63
  185.0238 1 C4H11ClN2O2P+ 185.0241 -1.72
  199.0396 1 C5H13ClN2O2P+ 199.0398 -0.59
  233.0006 1 C5H12Cl2N2O2P+ 233.0008 -0.97
  261.0318 1 C7H16Cl2N2O2P+ 261.0321 -1.25
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  56.0494 12252 39
  58.0651 15466.5 49
  62.9994 5739.3 18
  70.0651 4946.4 15
  78.0105 3679.3 11
  102.01 1964.3 6
  106.0417 105133.2 337
  110 15464.8 49
  120.0208 31535.5 101
  138.0314 54964.9 176
  140.0027 311113.7 999
  142.0183 111402.6 357
  155.9972 2810 9
  185.0238 6878.7 22
  199.0396 3340 10
  233.0006 76333.6 245
  261.0318 190806.4 612
