MassBank Record: MSBNK-BAFG-CSL2311095109
ACCESSION: MSBNK-BAFG-CSL2311095109
RECORD_TITLE: Desmethylranitidine; LC-ESI-QTOF; MS2; 30 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$NAME: Desmethylranitidine
CH$COMPOUND_CLASS: Pharmaceutical; Transformation_product
CH$FORMULA: C12H20N4O3S
CH$EXACT_MASS: 300.1256
CH$SMILES: CNCC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NC
CH$IUPAC: InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3
CH$LINK: CAS
66357-25-3
CH$LINK: INCHIKEY
WZLBVRXZNDXPPW-UHFFFAOYSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 4.769 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 301.1329
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: splash10-0059-1900000000-c0d665f209a97a97c666
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
81.0361 6.7 73
83.056 1.7 18
84.069 1.5 16
88.0234 3.4 37
95.0516 2.8 30
96.0817 2.7 29
97.0773 8.6 94
98.0847 32.8 360
101.0314 1.4 15
102.0374 35.3 388
107.0488 1.7 18
110.0589 1.6 17
114.0787 2 22
115.0328 1.1 12
117.0472 1.5 16
118.0309 3 33
121.0746 2.2 24
124.0756 13.2 145
125.005 70.4 774
129.0486 2 22
130.0557 89.4 983
135.0918 4 44
144.0773 5.5 60
145.0437 1.4 15
146.0508 1.5 16
147.0679 1.5 16
148.0761 6.7 73
149.0694 1.5 16
153.0377 6.3 69
154.0535 1.2 13
163.0847 3 33
164.0935 4.7 51
165.1022 14.1 155
167.0636 5.4 59
170.0626 6.2 68
176.0484 90.8 999
177.1014 10.3 113
178.0309 2.3 25
178.1111 2.3 25
181.0792 11.6 127
191.1177 22.1 243
192.0463 5.5 60
193.055 5.5 60
195.0725 1.4 15
223.0873 2.3 25
224.0976 15.4 169
//