MassBank Record: MSBNK-EPA-ENTACT_AGILENT001743
ACCESSION: MSBNK-EPA-ENTACT_AGILENT001743
RECORD_TITLE: PharmaGSID_48518; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY
CH$NAME: PharmaGSID_48518
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H9BrFNO3S2
CH$EXACT_MASS: 388.9191257214
CH$SMILES: O=C(NS(=O)(=O)/C=C/C1=CC=CS1)C1C=CC(F)=CC=1Br
CH$IUPAC: InChI=1S/C13H9BrFNO3S2/c14-12-8-9(15)3-4-11(12)13(17)16-21(18,19)7-5-10-2-1-6-20-10/h1-8H,(H,16,17)/b7-5+
CH$LINK: INCHIKEY
QXWJDGMLSMFETH-FNORWQNLSA-N
CH$LINK: PUBCHEM
CID:16036578
AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
MS$FOCUSED_ION: PRECURSOR_M/Z 389.9264021731
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0
PK$SPLASH: splash10-0kmi-0920000000-1270e76b772c5faa3c26
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
41.038577 1.496262 14
74.06004 2.304861 23
81.033491 2.389036 23
83.012756 4.120752 41
85.01179 1.199424 11
86.989912 5.067472 50
97.010647 5.166399 51
98.987684 1.37527 13
102.967068 4.394501 43
108.000594 2.112023 21
109.010647 89.095589 890
109.0356 3.247201 32
109.052215 1.721033 17
116.982718 2.125457 21
125.003334 1.614632 16
144.977633 10.869702 108
154.963125 25.579866 255
172.972547 99.999997 999
173.02332 1.194626 11
200.934582 54.508072 544
217.963359 1.045336 10
//