ACCESSION: MSBNK-Athens_Univ-AU272704
RECORD_TITLE: Cyclophosphamide; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 6.220 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$FOCUSED_ION: BASE_PEAK 278.1908
MS$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: splash10-0006-0900000000-2e878196b8242c8292ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
114.0101 C4H5NOP+ 4 114.0103 -2.08
120.0204 C7H4O2+ 5 120.0206 -1.33
123.9723 C3H4Cl2N+ 4 123.9715 5.98
127.9659 C5HClO2+ 3 127.966 -0.72
138.0306 C4H9ClNO2+ 3 138.0316 -7.14
140.0019 C4H8Cl2N+ 5 140.0028 -6.42
141.0051 C3[13]CH8Cl2N+ 1 141.0067 -11.86
141.9806 C6H3ClO2+ 3 141.9816 -7.03
141.999 C4H8Cl[37]ClN+ 1 142.0004 -10.18
142.0174 C6H7O2P+ 5 142.0178 -2.97
143.0019 C3H9ClO2P+ 5 143.0023 -2.97
143.0206 C5[13]CH7O2P+ 1 143.0217 -7.99
143.9782 C6H3[37]ClO2+ 1 143.9792 -7.27
145.0201 Cl2H14NOP+ 3 145.0185 11.08
154.0183 C4H10ClNOP+ 4 154.0183 -0.21
156.0117 CH13Cl2NOP+ 5 156.0106 6.9
167.9975 C4H8ClNO2P+ 3 167.9976 -0.31
171.0074 C7H6ClNO2+ 4 171.0082 -4.49
202.0286 C5H12Cl2N2O2+ 2 202.027 7.87
203.9723 C4H9Cl2NO2P+ 1 203.9742 -9.6
233.0015 C5H12Cl2N2O2P+ 1 233.0008 3.12
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
114.0101 420 5
120.0204 6380 77
123.9723 1152 14
127.9659 656 7
138.0306 4284 52
140.0019 82044 999
141.0051 3940 47
141.9806 9828 119
141.999 46824 570
142.0174 15072 183
143.0019 1596 19
143.0206 1320 16
143.9782 2088 25
145.0201 492 5
154.0183 740 9
156.0117 484 5
167.9975 744 9
171.0074 760 9
202.0286 660 8
203.9723 456 5
233.0015 472 5
//
