MassBank Record: MSBNK-BAFG-CSL2311095111
ACCESSION: MSBNK-BAFG-CSL2311095111
RECORD_TITLE: Desmethylranitidine; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-0f89-9500000000-11f663f7610ff4661d6d
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
42.0434 1.8 64
44.0575 0.7 25
51.0282 0.7 25
53.0464 5.8 207
54.0404 0.8 28
55.0462 1.5 53
56.057 3.9 139
57.0571 0.8 28
59.0011 1.1 39
60.0079 0.5 17
65.0431 1.1 39
66.0494 0.5 17
67.0575 1 35
68.0548 2.6 93
69.0483 0.4 14
70.9971 0.6 21
77.0412 10.7 383
78.0371 1.1 39
78.0494 0.7 25
79.057 3 107
80.0163 0.4 14
80.0516 5 179
81.0365 27.9 999
81.0764 0.5 17
82.0567 1.7 60
83.0618 1.7 60
85.0426 0.8 28
88.0237 1.1 39
90.0496 0.6 21
91.0555 2.9 103
92.0506 0.9 32
93.0598 2.5 89
94.0424 0.7 25
94.0666 3.3 118
95.0534 1.2 42
96.0684 2.4 85
96.085 0.6 21
97.0145 2.8 100
97.0241 0.8 28
97.0765 13.7 490
98.0834 0.7 25
101.0235 0.4 14
102.0373 21 751
103.0536 0.5 17
104.0504 5.2 186
105.0559 0.8 28
106.0642 1.4 50
106.0762 0.7 25
107.0483 7.1 254
109.0097 0.4 14
109.0745 0.6 21
110.0663 0.5 17
115.0335 1.2 42
116.05 0.6 21
117.0555 1.7 60
118.0655 2.1 75
119.0614 0.7 25
120.0683 0.6 21
120.083 0.4 14
121.0766 1.5 53
123.0269 1 35
125.0064 3.9 139
129.05 1.8 64
130.058 1 35
131.0606 0.8 28
132.0437 4.3 153
133.0513 2.8 100
133.0709 0.8 28
134.0598 0.4 14
135.0899 1.1 39
146.0588 0.6 21
147.0582 0.4 14
147.0722 0.6 21
148.0732 0.7 25
150.0417 0.5 17
//