MassBank Record: MSBNK-BAFG-CSL23111027542
ACCESSION: MSBNK-BAFG-CSL23111027542
RECORD_TITLE: Amisulbrom; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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: splash10-0092-3900000000-50bf7482799dde6a834a
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
42.033 0.7 37
44.0489 0.4 21
51.0219 0.7 37
70.0208 0.5 26
74.0135 2.9 154
75.0218 9.9 528
77.0411 0.6 32
94.019 1.8 96
95.0277 2 106
96.0366 3 160
98.0141 0.8 42
99.0213 3.8 203
100.0201 3 160
101.0377 9.4 502
106.0165 0.5 26
107.0274 2.2 117
108.0315 0.4 21
109.0402 0.4 21
119.0291 1 53
120.0356 18.7 999
121.0354 1.2 64
126.0333 2.2 117
127.041 0.6 32
128.049 2.4 128
129.043 3 160
132.0234 0.5 26
133.046 2.2 117
134.0382 0.9 48
146.0372 8.2 438
147.0468 10.6 566
148.0558 2.6 138
154.0408 0.5 26
154.0511 0.4 21
158.0369 1.1 58
160.038 0.7 37
225.9662 1 53
//