ACCESSION: MSBNK-Eawag-EA257907
RECORD_TITLE: Cyclophosphamide; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-01ox-6900000000-cdebe09ff6df7c25b477
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0339 C3H4N+ 1 54.0338 0.64
  56.0494 C3H6N+ 1 56.0495 -0.64
  58.0651 C3H8N+ 1 58.0651 -0.61
  62.9996 C2H4Cl+ 2 62.9996 -0.07
  68.0494 C4H6N+ 1 68.0495 -1.41
  70.065 C4H8N+ 1 70.0651 -1.37
  78.0105 C2H5ClN+ 2 78.0105 -0.55
  79.9895 H3NO2P+ 3 79.9896 -1.77
  80.0262 C2H7ClN+ 2 80.0262 1.08
  91.9896 CH3NO2P+ 3 91.9896 -0.23
  94.0052 C5H2O2+ 3 94.0049 3.18
  98.0004 CH5ClNO2+ 1 98.0003 0.79
  102.0102 C3H5NOP+ 3 102.0103 -0.95
  104.0261 C4H7ClN+ 4 104.0262 -0.61
  106.0052 C2H5NO2P+ 3 106.0052 -0.39
  106.0418 C4H9ClN+ 3 106.0418 -0.41
  110.0002 C2H5ClNO2+ 1 110.0003 -1.11
  111.9715 C2H4Cl2N+ 3 111.9715 -0.01
  112.0158 C2H7ClNO2+ 1 112.016 -1.99
  113.9873 C2H6Cl2N+ 2 113.9872 1.22
  114.0104 C5H5ClN+ 3 114.0105 -0.64
  120.0208 C3H7NO2P+ 4 120.0209 -0.43
  123.9713 C2H4ClNOP+ 4 123.9714 -0.44
  124.0157 C3H7ClNO2+ 1 124.016 -2.12
  127.9666 C2H4Cl2NO+ 3 127.9664 0.89
  138.0314 C4H9ClNO2+ 1 138.0316 -1.9
  141.9818 C2H6ClNO2P+ 3 141.9819 -0.77
  142.0183 C3H10ClNOP+ 4 142.0183 0.04
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  54.0339 18324.8 9
  56.0494 550118.8 287
  58.0651 261134.4 136
  62.9996 1450467.6 757
  68.0494 22296.1 11
  70.065 91874.2 47
  78.0105 264639.2 138
  79.9895 35728.2 18
  80.0262 22777.3 11
  91.9896 221775.5 115
  94.0052 133081.9 69
  98.0004 30543.8 15
  102.0102 144095.8 75
  104.0261 224002.4 116
  106.0052 122667.6 64
  106.0418 361756.7 188
  110.0002 76104.4 39
  111.9715 53103.7 27
  112.0158 144320 75
  113.9873 29355.3 15
  114.0104 24784.5 12
  120.0208 448100.4 233
  123.9713 50260.6 26
  124.0157 42198.4 22
  127.9666 15069.2 7
  138.0314 108948.6 56
  140.0027 1913436.255 999
  141.9818 173709.4 90
  142.0183 401461.4 209
//