ACCESSION: MSBNK-Eawag-EA257904
RECORD_TITLE: Cyclophosphamide; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0006-0930000000-d7459c8d20a8fc59f6f0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.1
  58.0651 C3H8N+ 1 58.0651 0.07
  62.9995 CH4OP+ 2 62.9994 1.15
  70.0651 C4H8N+ 1 70.0651 -0.65
  78.0105 C2H5ClN+ 2 78.0105 -0.04
  91.9898 C2H3ClNO+ 2 91.9898 -0.19
  94.0054 C5H2O2+ 3 94.0049 4.78
  104.0264 C4H7ClN+ 3 104.0262 2.76
  106.0419 C4H9ClN+ 2 106.0418 0.72
  110.0002 C2H5ClNO2+ 1 110.0003 -1.39
  112.0158 C2H7ClNO2+ 1 112.016 -1.81
  120.0209 C3H7NO2P+ 4 120.0209 0.24
  122.0365 C3H9NO2P+ 3 122.0365 -0.59
  138.0315 C4H9ClNO2+ 1 138.0316 -0.74
  140.003 C4H8Cl2N+ 3 140.0028 0.92
  142.0185 C4H10Cl2N+ 4 142.0185 0.13
  154.019 C5H10Cl2N+ 2 154.0185 3.37
  155.9973 C3H8ClNO2P+ 3 155.9976 -1.66
  171.0084 C3H9ClN2O2P+ 3 171.0085 -0.46
  174.0082 C4H10Cl2NO2+ 1 174.0083 -0.46
  185.0242 C4H11ClN2O2P+ 2 185.0241 0.39
  197.0245 C6H11Cl2N2O+ 2 197.0243 0.94
  199.0396 C5H13ClN2O2P+ 2 199.0398 -0.59
  203.9739 C4H9Cl2NO2P+ 1 203.9742 -1.5
  221.0004 C4H12Cl2N2O2P+ 1 221.0008 -1.75
  225.0546 C7H15ClN2O2P+ 1 225.0554 -3.59
  233.0008 C5H12Cl2N2O2P+ 1 233.0008 0.15
  261.0321 C7H16Cl2N2O2P+ 1 261.0321 -0.02
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  56.0495 307779.6 28
  58.0651 348680.1 31
  62.9995 124964 11
  70.0651 92225.6 8
  78.0105 101972.1 9
  91.9898 32891.6 2
  94.0054 37820.1 3
  104.0264 20038.2 1
  106.0419 3945203.9 358
  110.0002 445507.4 40
  112.0158 45853.7 4
  120.0209 1712557.4 155
  122.0365 25779.4 2
  138.0315 1545123.5 140
  140.003 10979514.8 999
  142.0185 3677620.5 334
  154.019 34374.2 3
  155.9973 65040 5
  171.0084 58661.1 5
  174.0082 23830.8 2
  185.0242 201467.2 18
  197.0245 32640.2 2
  199.0396 141457.7 12
  203.9739 33831.1 3
  221.0004 19069.6 1
  225.0546 23257.1 2
  233.0008 3198074.2 290
  261.0321 6542092.9 595
//