ACCESSION: MSBNK-Athens_Univ-AU272702
RECORD_TITLE: Cyclophosphamide; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2727

CH$NAME: Cyclophosphamide
CH$NAME: N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₅Cl₂N₂O₂P
CH$EXACT_MASS: 260.0248197
CH$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 C07888
CH$LINK: PUBCHEM CID:2907
CH$LINK: INCHIKEY CMSMOCZEIVJLDB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2804
CH$LINK: COMPTOX DTXSID5020364

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.228 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 278.1905
MS$FOCUSED_ION: PRECURSOR_M/Z 261.0321
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-03di-0490000000-040c0364b8cace208de1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.02 C7H4O2+ 5 120.0206 -4.57
  138.0302 C4H9ClNO2+ 3 138.0316 -10.29
  140.0019 C7H5ClO+ 5 140.0023 -3.3
  141.0051 C6[13]CH5ClO+ 1 141.0062 -8
  141.9988 C7H5[37]ClO+ 1 141.9999 -7.76
  142.0175 C4H10Cl2N+ 5 142.0185 -7.24
  143.0019 C3H9ClO2P+ 5 143.0023 -2.73
  143.0204 C3[13]CH10Cl2N+ 1 143.0224 -14.16
  144.0144 C4H10Cl[37]ClN+ 1 144.0161 -11.94
  185.023 C4H11ClN2O2P+ 3 185.0241 -6.21
  199.0384 C5H13ClN2O2P+ 2 199.0398 -6.72
  233.0001 C5H12Cl2N2O2P+ 1 233.0008 -3.12
  234.0025 C4[13]CH12Cl2N2O2P+ 1 234.0047 -9.29
  234.9969 C5H12Cl[37]ClN2O2P+ 1 234.9984 -6.22
  261.0315 C7H16Cl2N2O2P+ 1 261.0321 -2.09
  262.0342 C6[13]CH16Cl2N2O2P+ 1 262.036 -6.75
  263.0286 C7H16Cl[37]ClN2O2P+ 1 263.0297 -4.05
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  120.02 23832 39
  138.0302 19364 32
  140.0019 232944 390
  141.0051 9692 16
  141.9988 120312 201
  142.0175 76340 127
  143.0019 4520 7
  143.0204 3388 5
  144.0144 49296 82
  185.023 8228 13
  199.0384 6136 10
  233.0001 169348 283
  234.0025 9544 15
  234.9969 91404 153
  261.0315 596424 999
  262.0342 40816 68
  263.0286 338296 566
//