MassBank Record: MSBNK-BAFG-CSL2311093445
ACCESSION: MSBNK-BAFG-CSL2311093445
RECORD_TITLE: Ranitidine-N-oxide; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Ranitidine-N-oxide
CH$COMPOUND_CLASS: Pharmaceutical; Transformation_product
CH$FORMULA: C13H22N4O4S
CH$EXACT_MASS: 330.1362
CH$SMILES: CNC(/NCCSCc1oc(C[N+](C)(C)[O-])cc1)=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$LINK: INCHIKEY
DFJVUWAHTQPQCV-MDWZMJQESA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.879 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 331.1435
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0f8a-4900000000-08bd1617c32c00b7275a
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
43.0269 0.5 12
53.0451 1.2 29
55.0462 1.4 34
56.0539 3.5 85
57.05 0.9 22
60.0093 0.5 12
67.0557 0.5 12
68.0533 2 49
70.067 0.6 14
71.0633 1.1 27
71.0753 0.4 9
72.0698 0.6 14
77.0424 2 49
78.048 0.6 14
79.0557 1.6 39
80.0521 1.4 34
81.0361 33.4 819
83.0629 3.6 88
84.0695 1.6 39
85.0783 0.5 12
88.022 1.2 29
91.0552 1.3 31
93.058 0.7 17
94.0424 1.6 39
94.066 2.1 51
95.0537 2.4 58
96.0708 0.4 9
97.0113 1.6 39
97.0773 26 638
98.0848 6.1 149
101.0305 0.9 22
102.0381 40.7 999
104.0504 2.3 56
105.0583 0.6 14
106.0648 1.5 36
107.0495 13.7 336
108.0552 0.5 12
108.0794 0.6 14
109.0756 1.4 34
110.0595 1.4 34
114.0359 0.4 9
115.0339 1.5 36
117.0499 2.3 56
117.0676 0.4 9
118.0655 2.8 68
119.0599 1.1 27
120.0686 0.8 19
120.0807 1.5 36
121.0759 6.5 159
122.0583 1 24
122.0843 0.6 14
123.026 0.8 19
123.068 0.6 14
123.094 0.6 14
124.077 1.3 31
125.0061 22.2 544
126.0145 0.8 19
129.0496 2.2 54
130.056 10.9 267
131.0624 1.5 36
132.0456 7.2 176
132.0795 0.5 12
133.0523 6.7 164
133.0745 1.7 41
134.0598 1.5 36
134.084 0.8 19
135.0279 0.9 22
135.092 7 171
136.0773 0.7 17
137.0051 0.8 19
137.1065 1.1 27
139.0324 1.1 27
140.0516 0.8 19
145.0772 0.4 9
146.0598 1.1 27
147.0546 0.4 9
147.0658 0.7 17
147.0914 1.4 34
148.0759 8.7 213
149.0704 2.1 51
150.0363 1.3 31
151.0209 1.1 27
162.0816 0.4 9
163.0857 3 73
165.102 1.9 46
167.0647 1.5 36
176.0496 0.9 22
177.1027 3.4 83
178.0325 2.8 68
181.0813 0.5 12
191.1197 0.6 14
192.0486 1.9 46
223.0917 0.5 12
//