ACCESSION: MSBNK-Eawag-EA257910
RECORD_TITLE: Cyclophosphamide; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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 15000
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$SPLASH: splash10-0006-0930000000-abdb40162fc8a44200f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.1
  58.0651 C3H8N+ 1 58.0651 -0.27
  62.9996 C2H4Cl+ 2 62.9996 0.25
  70.0651 C4H8N+ 2 70.0651 0.2
  78.0105 C2H5ClN+ 2 78.0105 0.09
  91.9896 CH3NO2P+ 3 91.9896 -0.34
  94.0051 C5H2O2+ 3 94.0049 2.01
  102.0103 C3H5NOP+ 4 102.0103 -0.16
  104.026 C3H7NOP+ 4 104.026 0.32
  106.0419 C4H9ClN+ 2 106.0418 0.72
  110.0002 C2H5ClNO2+ 1 110.0003 -1.57
  112.0158 C2H7ClNO2+ 1 112.016 -1.27
  120.0209 C3H7NO2P+ 4 120.0209 0.32
  122.0363 C3H9NO2P+ 3 122.0365 -1.98
  132.0208 C4H7NO2P+ 3 132.0209 -0.39
  138.0315 C4H9ClNO2+ 1 138.0316 -0.82
  140.0028 C4H8Cl2N+ 4 140.0028 -0.15
  142.0185 C4H10Cl2N+ 3 142.0185 0.34
  154.0182 C4H10ClNOP+ 3 154.0183 -0.61
  155.9976 C3H8ClNO2P+ 3 155.9976 0.2
  163.0632 C6H12ClN2O+ 2 163.0633 -0.35
  167.9974 C4H8ClNO2P+ 3 167.9976 -0.83
  171.0085 C3H9ClN2O2P+ 3 171.0085 0.19
  174.0083 C4H10Cl2NO2+ 1 174.0083 0.11
  185.0241 C4H11ClN2O2P+ 2 185.0241 -0.26
  197.024 C5H11ClN2O2P+ 2 197.0241 -0.5
  199.0398 C5H13ClN2O2P+ 2 199.0398 0.06
  203.9739 C4H9Cl2NO2P+ 1 203.9742 -1.8
  220.9998 C4H12Cl2N2O2P+ 1 221.0008 -4.6
  225.0553 C7H15ClN2O2P+ 1 225.0554 -0.7
  233.0009 C5H12Cl2N2O2P+ 1 233.0008 0.4
  261.0322 C7H16Cl2N2O2P+ 1 261.0321 0.44
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  56.0495 193935.8 26
  58.0651 212005.2 29
  62.9996 73550.5 10
  70.0651 70160.6 9
  78.0105 69935.5 9
  91.9896 12911.7 1
  94.0051 31531 4
  102.0103 29470.7 4
  104.026 17401.6 2
  106.0419 2514027.8 346
  110.0002 318172 43
  112.0158 27161.2 3
  120.0209 1183713.1 163
  122.0363 18415.4 2
  132.0208 11677.3 1
  138.0315 1095782.7 151
  140.0028 7243990.1 999
  142.0185 2378380.6 327
  154.0182 21201 2
  155.9976 42483.3 5
  163.0632 8934.7 1
  167.9974 31801.7 4
  171.0085 48726.8 6
  174.0083 13797.5 1
  185.0241 121784.1 16
  197.024 35210.4 4
  199.0398 92679.7 12
  203.9739 26124.3 3
  220.9998 7476.1 1
  225.0553 13738.3 1
  233.0009 1954039.4 269
  261.0322 4206437.5 580
//