MassBank Record: MSBNK-BAFG-CSL2311093441
ACCESSION: MSBNK-BAFG-CSL2311093441
RECORD_TITLE: Ranitidine-N-oxide; LC-ESI-QTOF; MS2; 40 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 40
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$SPLASH: splash10-0059-2900000000-f9657ef2526345be1b2a
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
55.047 0.9 20
56.0559 1.4 31
68.0518 0.5 11
71.0655 0.9 20
77.0406 0.5 11
81.036 12.8 291
81.0777 0.5 11
83.0624 1.8 41
84.0699 2.5 57
85.0774 0.5 11
88.0218 2.1 47
94.0426 0.8 18
94.0655 0.5 11
95.05 2.5 57
97.0112 0.8 18
97.0774 12.4 282
98.0845 20.9 476
98.1081 0.6 13
101.0301 1.6 36
102.0377 33.4 761
102.0887 0.5 11
104.0175 0.7 15
104.0488 0.5 11
105.0584 0.7 15
107.0494 5.8 132
108.0767 0.7 15
109.074 0.6 13
110.0601 1.5 34
113.0681 0.9 20
114.0795 1.1 25
115.0314 0.6 13
117.0488 1.8 41
118.0309 0.9 20
118.066 0.9 20
120.081 0.5 11
121.0759 4.3 98
122.0836 1.1 25
123.0915 0.5 11
124.0756 8.1 184
125.0057 43.8 999
129.0471 1.4 31
130.0559 42.5 969
131.0627 1.7 38
132.045 1.6 36
133.0517 1.2 27
134.0586 0.7 15
135.0281 0.8 18
135.0913 5.4 123
137.1084 0.8 18
140.0541 0.6 13
144.0764 3.3 75
145.0437 0.6 13
146.0506 0.9 20
147.0638 2 45
147.0897 0.5 11
148.0757 7.5 171
149.0713 1.9 43
149.1087 0.5 11
151.0211 0.8 18
153.0359 2.3 52
163.0862 3.5 79
164.0945 2.8 63
165.1015 8.8 200
167.064 2.6 59
167.077 0.5 11
170.0629 2.9 66
176.0486 33.3 759
177.1005 6.4 145
178.032 1.9 43
178.1076 1.1 25
181.0606 0.8 18
181.0784 5.1 116
191.1177 10.6 241
192.0465 3 68
193.0557 2.7 61
194.0595 0.9 20
195.068 1 22
223.0854 1.1 25
224.0973 7.2 164
225.1102 0.5 11
270.0892 2.4 54
331.1415 0.5 11
//