ACCESSION: MSBNK-Athens_Univ-AU272706
RECORD_TITLE: Cyclophosphamide; LC-ESI-QTOF; MS2; CE: Ramp 20.2-30.3 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.2-30.3 eV
AC$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 6.214 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$FOCUSED_ION: BASE_PEAK 278.1909
MS$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: splash10-03dl-1980000000-7fef4008ac22d1f86a61
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.049 C3H6N+ 1 56.0495 -8.82
58.0647 C3H8N+ 1 58.0651 -6.96
59.0679 C2[13]CH8N+ 1 59.069 -19.9
62.9991 C2H4Cl+ 2 62.9996 -7.92
64.996 C2H4[37]Cl+ 1 64.9972 -18.2
70.0646 C4H8N+ 2 70.0651 -6.8
78.0099 C2H5ClN+ 3 78.0105 -7.67
80.0073 C2H5[37]ClN+ 1 80.0081 -10.38
106.043 C4H9ClN+ 4 106.0418 11.26
107.0467 C3[13]CH9ClN+ 1 107.0457 8.82
108.0399 C4H9[37]ClN+ 1 108.0394 4.43
110.0015 C2H5ClNO2+ 2 110.0003 10.52
112.0171 C2H7ClNO2+ 2 112.016 10.37
120.0203 C7H4O2+ 5 120.0206 -1.97
138.0309 C4H9ClNO2+ 4 138.0316 -4.95
140.0021 C4H8Cl2N+ 5 140.0028 -5.46
141.0046 C3[13]CH8Cl2N+ 1 141.0067 -14.98
141.9809 C6H3ClO2+ 3 141.9816 -5.26
141.999 C4H8Cl[37]ClN+ 1 142.0004 -10.14
142.0175 C4H10Cl2N+ 5 142.0185 -6.95
143.0023 C3H9ClO2P+ 5 143.0023 -0.27
143.0208 C3[13]CH10Cl2N+ 1 143.0224 -10.8
144.0147 C4H10Cl[37]ClN+ 1 144.0161 -9.42
155.996 C7H5ClO2+ 4 155.9973 -8.27
167.9957 C4H8ClNO2P+ 3 167.9976 -11.2
171.0073 C7H6ClNO2+ 4 171.0082 -5.29
174.0074 C4H10Cl2NO2+ 3 174.0083 -5.24
185.0227 C4H11ClN2O2P+ 3 185.0241 -7.51
197.0237 C5H11ClN2O2P+ 3 197.0241 -1.89
199.0387 C5H13ClN2O2P+ 2 199.0398 -5.25
233.0002 C5H12Cl2N2O2P+ 1 233.0008 -2.35
234.0031 C4[13]CH12Cl2N2O2P+ 1 234.0047 -6.62
234.9975 C5H12Cl[37]ClN2O2P+ 1 234.9984 -3.74
261.0321 C7H16Cl2N2O2P+ 1 261.0321 0.1
262.0348 C6[13]CH16Cl2N2O2P+ 1 262.036 -4.63
263.0293 C7H16Cl[37]ClN2O2P+ 1 263.0297 -1.45
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
56.049 31332 136
58.0647 44100 191
59.0679 1492 6
62.9991 22556 97
64.996 5224 22
70.0646 9408 40
78.0099 6220 27
80.0073 1552 6
106.043 67744 294
107.0467 1816 7
108.0399 13476 58
110.0015 14968 64
112.0171 2464 10
120.0203 18520 80
138.0309 40104 174
140.0021 189028 820
141.0046 8088 35
141.9809 6296 27
141.999 112624 488
142.0175 54000 234
143.0023 2796 12
143.0208 3108 13
144.0147 37232 161
155.996 1768 7
167.9957 1552 6
171.0073 2596 11
174.0074 1600 6
185.0227 5516 23
197.0237 1664 7
199.0387 4920 21
233.0002 98072 425
234.0031 4836 20
234.9975 51956 225
261.0321 230128 999
262.0348 21784 94
263.0293 144856 628
//
