ACCESSION: EA257906
RECORD_TITLE: Cyclophosphamide; LC-ESI-ITFT; MS2; 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  56.0495 1 C3H6N+ 56.0495 -0.1
  58.0651 1 C3H8N+ 58.0651 0.07
  62.9996 1 CH4OP+ 62.9994 2.89
  70.0654 1 C4H8N+ 70.0651 3.49
  78.0105 1 C2H5ClN+ 78.0105 -0.43
  91.9899 1 C2H3ClNO+ 91.9898 1
  102.0102 1 C3H5NOP+ 102.0103 -1.15
  104.0261 1 C4H7ClN+ 104.0262 -0.61
  106.0418 1 C3H9NOP+ 106.0416 1.91
  110 1 C2H5ClNO2+ 110.0003 -3.2
  112.0158 1 C2H7ClNO2+ 112.016 -1.36
  120.0209 1 C3H7NO2P+ 120.0209 0.15
  124.0156 1 C3H7ClNO2+ 124.016 -3.08
  138.0315 1 C4H9ClNO2+ 138.0316 -1.25
  140.0028 1 C4H8Cl2N+ 140.0028 -0.01
  141.982 1 C6H3ClO2+ 141.9816 2.97
  142.0186 1 C7H7ClO+ 142.018 4.06
  225.0556 1 C7H15ClN2O2P+ 225.0554 0.98
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  56.0495 56756.6 205
  58.0651 27185 98
  62.9996 76380.2 277
  70.0654 6389.1 23
  78.0105 14129.2 51
  91.9899 4776.2 17
  102.0102 5041.2 18
  104.0261 10792.4 39
  106.0418 48256.7 175
  110 11341.8 41
  112.0158 10718.5 38
  120.0209 44229.6 160
  124.0156 4623.7 16
  138.0315 29270.9 106
  140.0028 275383.4 999
  141.982 18159.9 65
  142.0186 71211.5 258
  225.0556 5372 19
