ACCESSION: EA257905
RECORD_TITLE: Cyclophosphamide; LC-ESI-ITFT; MS2; 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  56.0494 1 C3H6N+ 56.0495 -1.35
  58.0651 1 C3H8N+ 58.0651 -0.96
  62.9995 1 CH4OP+ 62.9994 1.94
  70.065 1 C4H8N+ 70.0651 -1.08
  78.0104 1 C2H5ClN+ 78.0105 -1.07
  102.0106 1 C4H5ClN+ 102.0105 0.56
  106.0418 1 C3H9NOP+ 106.0416 1.25
  110.0002 1 C2H5ClNO2+ 110.0003 -1.48
  112.0156 1 C2H7ClNO2+ 112.016 -2.97
  120.0209 1 C3H7NO2P+ 120.0209 -0.26
  138.0313 1 C4H9ClNO2+ 138.0316 -2.12
  140.0028 1 C4H8Cl2N+ 140.0028 -0.08
  141.9818 1 C6H3ClO2+ 141.9816 1.56
  142.0184 1 C7H7ClO+ 142.018 3.07
  185.0228 1 C6H6ClN4O+ 185.0225 1.87
  233.0007 1 C5H12Cl2N2O2P+ 233.0008 -0.33
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  56.0494 45708.1 77
  58.0651 42267.1 72
  62.9995 34409.1 58
  70.065 12522.1 21
  78.0104 11839.2 20
  102.0106 4777 8
  106.0418 123355.5 210
  110.0002 30244.9 51
  112.0156 9940.2 16
  120.0209 77068.3 131
  138.0313 96612.7 164
  140.0028 585519.9 999
  141.9818 21451.1 36
  142.0184 161279.4 275
  185.0228 4118 7
  233.0007 24132.4 41
