MassBank Record: MSBNK-BAFG-CSL23111027539
ACCESSION: MSBNK-BAFG-CSL23111027539
RECORD_TITLE: Amisulbrom; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 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: splash10-002b-0910000000-ca939fb155b60f81b669
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
42.0338 0.8 30
44.0487 0.7 27
74.0148 0.7 27
75.0211 4 154
77.038 0.8 30
94.0205 0.6 23
95.0268 1.3 50
96.0354 0.9 34
98.0145 0.4 15
99.0226 1 38
100.0165 0.7 27
101.0373 12.9 499
107.0278 1.3 50
109.0463 0.4 15
119.0345 0.6 23
120.0361 14 542
121.0397 1.8 69
123.0367 0.5 19
126.034 2.6 100
127.0397 0.9 34
128.0473 7.7 298
129.0433 3.1 120
133.0431 4.3 166
134.0403 1.3 50
140.0473 1.2 46
146.0383 10.6 410
147.0467 24.5 948
148.0555 25.8 999
154.0385 1.5 58
158.0399 0.7 27
159.0428 1.3 50
160.0479 0.9 34
161.0465 0.5 19
175.0654 0.9 34
225.963 17.2 666
//