ACCESSION: MSBNK-Athens_Univ-AU219402
RECORD_TITLE: Ranitidine-N-oxide; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.05
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 2194
CH$NAME: Ranitidine-N-oxide
CH$NAME: Ranitidine N-oxide
CH$NAME: N,N-dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H22N4O4S
CH$EXACT_MASS: 330.1361762
CH$SMILES: CN\C(NCCSCC1=CC=C(C[N+](C)(C)[O-])O1)=C/[N+]([O-])=O
CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+
CH$LINK: CAS
73857-20-2
CH$LINK: CHEBI
83498
CH$LINK: PUBCHEM
CID:3033888
CH$LINK: INCHIKEY
DFJVUWAHTQPQCV-MDWZMJQESA-N
CH$LINK: CHEMSPIDER
2298463
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.3 min
AC$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 331.1431
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: splash10-004i-0920000000-48be21c2cfe118eb9381
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
124.0747 C7H10NO+ 1 124.0757 -8.2
125.0045 C6H5OS+ 1 125.0056 -8.3
130.0553 C5H10N2S+ 2 130.0559 -4.74
131.0612 C2H13NO3S+ 4 131.0611 0.93
144.0754 C5H10N3O2+ 1 144.0768 -9.1
147.021 C4H7N2O2S+ 3 147.0223 -8.91
147.0573 C5H11N2OS+ 4 147.0587 -9.05
153.0354 C8H9OS+ 1 153.0369 -9.4
164.093 CH16N4O3S+ 5 164.0938 -4.35
167.0623 C5H13NO3S+ 4 167.0611 7.45
176.0476 C10H8O3+ 5 176.0468 4.58
177.0502 C9[13]CH8O3+ 1 177.0502 0
177.1005 C7H15NO4+ 5 177.0996 5.33
178.108 C7H16NO4+ 5 178.1074 3.46
191.1167 C11H15N2O+ 1 191.1179 -6.5
224.0968 C11H16N2OS+ 3 224.0978 -4.23
225.1004 C10[13]CH16N2OS+ 1 225.1006 -0.89
270.0901 C11H16N3O3S+ 2 270.0907 -2.07
271.0923 C10[13]CH16N3O3S+ 1 271.0934 -4.06
272.0859 C11H16N3O3[34]S+ 1 272.087 -4.3
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
124.0747 112292 79
125.0045 102204 72
130.0553 128564 90
131.0612 14852 10
144.0754 134284 94
147.021 8552 6
147.0573 11164 7
153.0354 44832 32
164.093 14528 10
167.0623 10260 7
176.0476 1420704 999
177.0502 53672 38
177.1005 7716 5
178.108 9268 6
191.1167 57368 40
224.0968 346288 243
225.1004 34108 24
270.0901 233036 163
271.0923 25484 18
272.0859 7440 5
//
