ACCESSION: MSBNK-Eawag-EA257906
RECORD_TITLE: Cyclophosphamide; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 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
CH$LINK: COMPTOX DTXSID5020364

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0006-2900000000-09d33a8387b9d152f24a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0339 C3H4N+ 1 54.0338 0.82
  56.0495 C3H6N+ 1 56.0495 -0.1
  57.0573 C3H7N+ 1 57.0573 0.87
  58.0651 C3H8N+ 1 58.0651 -0.1
  62.9996 C2H4Cl+ 2 62.9996 0.25
  64.9785 H2O2P+ 2 64.9787 -2.19
  66.9943 H4O2P+ 2 66.9943 -0.19
  70.0652 C4H8N+ 2 70.0651 0.63
  78.0105 C2H5ClN+ 2 78.0105 0.09
  87.9948 C3H3ClN+ 3 87.9949 -0.6
  91.9896 CH3NO2P+ 3 91.9896 0.2
  94.0052 C5H2O2+ 3 94.0049 3.08
  102.0103 C3H5NOP+ 4 102.0103 -0.07
  104.0262 C4H7ClN+ 3 104.0262 0.54
  106.0418 C4H9ClN+ 3 106.0418 0.16
  110.0001 C2H5ClNO2+ 1 110.0003 -2.11
  111.9718 C2H4Cl2N+ 2 111.9715 2.58
  112.0157 C2H7ClNO2+ 1 112.016 -2.61
  113.9871 CH6ClNOP+ 4 113.987 0.66
  114.0104 C4H5NOP+ 3 114.0103 0.64
  120.0209 C3H7NO2P+ 4 120.0209 0.15
  124.0156 C3H7ClNO2+ 1 124.016 -2.84
  138.0315 C4H9ClNO2+ 1 138.0316 -1.03
  140.0029 C4H8Cl2N+ 3 140.0028 0.78
  141.9821 C3H6Cl2NO+ 3 141.9821 -0.11
  142.0184 C4H10Cl2N+ 4 142.0185 -0.5
  155.9981 C4H8Cl2NO+ 2 155.9977 1.95
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  54.0339 16020.2 2
  56.0495 671762.3 119
  57.0573 13418.3 2
  58.0651 375790.5 66
  62.9996 1050074.8 186
  64.9785 23906.9 4
  66.9943 16834.3 2
  70.0652 160551.3 28
  78.0105 275249.3 49
  87.9948 14106.6 2
  91.9896 156877.7 27
  94.0052 139539.3 24
  102.0103 191343.6 34
  104.0262 248605.6 44
  106.0418 904986.1 161
  110.0001 191856.4 34
  111.9718 53926.1 9
  112.0157 191617.5 34
  113.9871 48610 8
  114.0104 22930.6 4
  120.0209 1073414.4 191
  124.0156 54776.8 9
  138.0315 479768.6 85
  140.0029 5611233.8 999
  141.9821 361866.7 64
  142.0184 1311182.7 233
  155.9981 14128.9 2
//