MassBank Record: MSBNK-BAFG-CSL2311095112
ACCESSION: MSBNK-BAFG-CSL2311095112
RECORD_TITLE: Desmethylranitidine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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: splash10-0fai-9300000000-ccaab411f74768c933df
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
42.0434 1.9 105
51.0307 0.8 44
53.0462 5.9 327
54.041 0.6 33
55.0488 1.2 66
56.0556 3.8 210
57.0519 1 55
58.9993 1.9 105
60.0079 0.4 22
65.0418 1.7 94
66.0543 0.8 44
67.0586 1.1 61
68.0531 2 111
68.9843 0.5 27
69.0498 0.4 22
70.0707 0.5 27
74.0091 0.5 27
77.0417 11.3 627
78.0374 0.8 44
78.048 0.9 49
79.0565 3.3 183
80.0144 0.5 27
80.0537 4.4 244
81.0364 18 999
82.0569 2 111
83.064 1.3 72
85.0395 0.5 27
88.0237 0.8 44
89.0393 0.7 38
90.0475 0.5 27
91.0556 2.1 116
92.051 0.8 44
93.0598 1.8 99
94.0411 0.6 33
94.0669 1.9 105
95.0573 1.3 72
96.0705 2 111
96.0853 0.5 27
97.0118 1.9 105
97.0773 8.9 493
102.0377 12.5 693
104.0491 3.4 188
106.066 1.5 83
107.0495 4.3 238
109.0762 0.7 38
110.0739 0.5 27
115.033 0.6 33
116.0489 0.4 22
117.0487 0.5 27
117.058 0.5 27
118.0619 1.2 66
119.0572 1.2 66
119.0679 0.5 27
121.0773 1 55
125.0068 1.3 72
129.0481 0.6 33
131.0596 0.5 27
132.044 3.3 183
133.0506 0.9 49
//