ACCESSION: EA257913
RECORD_TITLE: Cyclophosphamide; LC-ESI-ITFT; MS2; 90%; R=30000; [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 30000
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$ANNOTATION: m/z num {formula mass error(ppm)}
  56.0494 1 C3H6N+ 56.0495 -0.99
  58.0651 1 C3H8N+ 58.0651 -0.79
  62.9996 1 CH4OP+ 62.9994 2.1
  70.0651 1 C4H8N+ 70.0651 -0.37
  78.0104 1 C2H5ClN+ 78.0105 -0.81
  102.0102 1 C3H5NOP+ 102.0103 -1.34
  104.0261 1 C4H7ClN+ 104.0262 -0.32
  106.0416 1 C3H9NOP+ 106.0416 -0.07
  110 1 C2H5ClNO2+ 110.0003 -3.2
  112.0158 1 C2H7ClNO2+ 112.016 -1.36
  120.0208 1 C3H7NO2P+ 120.0209 -0.93
  124.0155 1 C3H7ClNO2+ 124.016 -3.73
  138.0314 1 C4H9ClNO2+ 138.0316 -1.4
  140.0028 1 C4H8Cl2N+ 140.0028 -0.51
  141.9817 1 C6H3ClO2+ 141.9816 0.57
  142.0184 1 C7H7ClO+ 142.018 2.86
  261.0317 1 C7H16Cl2N2O2P+ 261.0321 -1.63
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  56.0494 14187.3 449
  58.0651 4832.3 153
  62.9996 27627.3 876
  70.0651 1564.6 49
  78.0104 3567.2 113
  102.0102 2180.7 69
  104.0261 4104.8 130
  106.0416 4593.7 145
  110 1668.2 52
  112.0158 4393.9 139
  120.0208 5741.9 182
  124.0155 1504.3 47
  138.0314 2072.7 65
  140.0028 31501.8 999
  141.9817 2117.1 67
  142.0184 5790.2 183
  261.0317 1720.4 54
