ACCESSION: MSBNK-Athens_Univ-AU272705
RECORD_TITLE: Cyclophosphamide; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 6.188 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$FOCUSED_ION: BASE_PEAK 278.191
MS$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$SPLASH: splash10-0006-0900000000-35a6515eb2799e25dbbc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  114.0082 C4H5NOP+ 3 114.0103 -19
  120.0209 C3H7NO2P+ 5 120.0209 0
  123.9711 C6HClO+ 4 123.971 0.71
  127.9653 C5HClO2+ 3 127.966 -5.45
  138.0307 C4H9ClNO2+ 4 138.0316 -6.52
  140.0016 C4H8Cl2N+ 5 140.0028 -8.65
  141.0054 C3[13]CH8Cl2N+ 1 141.0067 -9.13
  141.9804 C6H3ClO2+ 3 141.9816 -8.16
  141.999 C4H8Cl[37]ClN+ 1 142.0004 -9.72
  142.0178 C4H10Cl2N+ 5 142.0185 -4.52
  142.9999 C4H4N2O2P+ 5 143.0005 -3.81
  143.9775 C6H3[37]ClO2+ 1 143.9792 -11.65
  144.0149 C4H10Cl[37]ClN+ 1 144.0161 -8.43
  146.0391 C3H12Cl2N2+ 4 146.0372 12.84
  147.0437 C5H10NO2P+ 4 147.0444 -4.35
  154.0383 C2H14Cl2NO2+ 3 154.0396 -8.35
  174.0337 C4H12Cl2N2O+ 3 174.0321 9.27
  202.0268 C5H12Cl2N2O2+ 2 202.027 -1.06
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  114.0082 356 22
  120.0209 1652 106
  123.9711 916 59
  127.9653 400 25
  138.0307 980 63
  140.0016 15468 999
  141.0054 968 62
  141.9804 4440 286
  141.999 9372 605
  142.0178 3060 197
  142.9999 312 20
  143.9775 948 61
  144.0149 1852 119
  146.0391 488 31
  147.0437 336 21
  154.0383 472 30
  174.0337 732 47
  202.0268 488 31
//