MassBank Record: MSBNK-BAFG-CSL23111027543
ACCESSION: MSBNK-BAFG-CSL23111027543
RECORD_TITLE: Amisulbrom; LC-ESI-QTOF; MS2; 140 V
DATE: 2023.11.10
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$NAME: Amisulbrom
CH$COMPOUND_CLASS:
CH$FORMULA: C13H13BrFN5O4S2
CH$EXACT_MASS: 464.9576
CH$SMILES: CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br
CH$IUPAC: InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3
CH$LINK: CAS
348635-87-0
CH$LINK: INCHIKEY
BREATYVWRHIPIY-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 14.781 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 465.9649
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: splash10-00fs-6900000000-c38bbed9ca44957031b6
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
42.0336 1 66
51.0222 0.6 39
70.0225 0.5 33
74.0146 4.8 317
75.0218 12.9 853
77.037 1 66
83.0262 0.4 26
87.0233 0.4 26
93.0114 0.4 26
94.02 2.5 165
95.0275 2.5 165
96.0353 2.2 145
98.0149 1.4 92
99.0213 4 264
100.0173 3.4 224
100.031 0.9 59
101.0365 6.5 430
107.0287 1.6 105
119.0267 1 66
120.0352 15.1 999
121.033 1.3 86
123.0302 0.6 39
126.0329 2.2 145
127.0443 0.4 26
128.0455 1.2 79
129.0445 1.3 86
132.0253 0.5 33
133.0413 1.5 99
146.039 2.9 191
147.0457 4.1 271
148.0559 1.4 92
154.0378 0.8 52
//