ACCESSION: MSBNK-Athens_Univ-AU219304
RECORD_TITLE: Ranitidine-S-oxide; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.03
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2193
CH$NAME: Ranitidine-S-oxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H22N4O4S
CH$EXACT_MASS: 330.1361762
CH$SMILES: CN\C(NCCS(=O)CC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
CH$LINK: CAS
73851-70-4
CH$LINK: CHEBI
83497
CH$LINK: PUBCHEM
CID:3033889
CH$LINK: INCHIKEY
SKHXRNHSZTXSLP-UKTHLTGXSA-N
CH$LINK: CHEMSPIDER
2298464
AC$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$CHROMATOGRAPHY: RETENTION_TIME 1.8 min
AC$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 331.1435
MS$FOCUSED_ION: PRECURSOR_M/Z 331.1435
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-000i-0900000000-9ea154c2454a3b69098b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
108.0813 CH16O3S+ 2 108.0815 -1.81
110.0954 C7H12N+ 3 110.0964 -9.36
111.0981 C2H13N3O2+ 1 111.1002 -19.39
123.0671 C5H7N4+ 4 123.0665 4.33
125.0045 C4H3N3S+ 3 125.0042 2.43
129.0467 C2H11NO3S+ 3 129.0454 9.67
130.0568 C5H10N2S+ 1 130.0559 6.57
131.0613 C2H13NO3S+ 4 131.0611 1.92
135.0902 H15N4O2S+ 5 135.091 -6.29
138.0901 C6H10N4+ 5 138.09 0.97
143.0143 C4H5N3OS+ 4 143.0148 -3.33
146.0495 C5H10N2OS+ 4 146.0508 -8.95
147.0574 C5H11N2OS+ 4 147.0587 -8.87
149.1061 CH17N4O2S+ 5 149.1067 -4.17
176.0468 C10H8O3+ 5 176.0468 0.08
177.0532 C8H7N3O2+ 3 177.0533 -0.55
177.1011 C2H17N4O3S+ 5 177.1016 -2.8
191.1166 C3H19N4O3S+ 5 191.1172 -3.29
192.0431 C11H4N4+ 7 192.043 0.05
192.1232 C8H18NO4+ 5 192.123 1
193.0499 C10H9O4+ 6 193.0495 1.86
223.0895 C11H15N2OS+ 3 223.09 -2.05
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
108.0813 436 21
110.0954 1460 73
111.0981 348 17
123.0671 460 23
125.0045 952 47
129.0467 388 19
130.0568 3248 162
131.0613 1104 55
135.0902 600 30
138.0901 19920 999
143.0143 1248 62
146.0495 2728 136
147.0574 912 45
149.1061 652 32
176.0468 536 26
177.0532 424 21
177.1011 408 20
191.1166 752 37
192.0431 1664 83
192.1232 332 16
193.0499 536 26
223.0895 1052 52
//
