MassBank Record: MSBNK-BAFG-CSL2311095123
ACCESSION: MSBNK-BAFG-CSL2311095123
RECORD_TITLE: Desmethylranitidine; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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: splash10-0f89-9200000000-28fb0e1cc8392a230e64
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
42.0461 2 148
44.0613 0.7 51
51.029 2.1 155
52.0325 0.4 29
53.0442 5.2 384
54.0422 0.7 51
55.0238 0.5 37
55.0476 1.3 96
56.0537 3.1 229
57.0493 0.8 59
58.9996 0.9 66
60.0086 0.4 29
65.0424 1.8 133
66.0487 0.5 37
67.056 1 74
68.0525 2.1 155
68.9822 0.6 44
69.0468 0.7 51
70.069 0.5 37
73.0131 0.5 37
77.0425 9.2 680
78.0351 0.8 59
78.048 0.9 66
79.0584 1.3 96
80.0503 3.5 259
81.0365 13.5 999
82.0559 1.6 118
83.0606 0.6 44
85.0438 0.5 37
88.0219 0.7 51
89.0398 0.6 44
91.0555 1.7 125
92.0494 0.8 59
93.0572 1.4 103
94.0415 0.9 66
94.0661 1.1 81
96.069 1.4 103
97.0114 1.3 96
97.0216 0.5 37
97.0759 6 444
102.0372 6.7 495
104.0495 2.2 162
105.0386 1.1 81
105.0679 0.5 37
106.0641 0.4 29
107.0487 1.6 118
117.0572 0.9 66
118.0646 1 74
119.0593 1.2 88
120.0698 0.4 29
123.026 0.5 37
125.0068 0.8 59
129.0467 0.9 66
132.0434 2.3 170
133.0506 0.7 51
147.0515 0.4 29
//