ACCESSION: MSBNK-EPA-ENTACT_AGILENT000413
RECORD_TITLE: Bromamine acid; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Bromamine acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₈BrNO₅S
CH$EXACT_MASS: 380.9306560041
CH$SMILES: NC1C2=C(C(Br)=CC=1S(O)(=O)=O)C(=O)C1C=CC=CC=1C2=O
CH$IUPAC: InChI=1S/C14H8BrNO5S/c15-8-5-9(22(19,20)21)12(16)11-10(8)13(17)6-3-1-2-4-7(6)14(11)18/h1-5H,16H2,(H,19,20,21)
CH$LINK: CAS 116-81-4
CH$LINK: INCHIKEY QZZSAWGVHXXMID-UHFFFAOYSA-N

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: PRECURSOR_M/Z 379.9233795524
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-004i-0009000000-423df5e9d97594451779
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  78.918886 2.359956 23
  315.96148 9.655519 96
  379.92338 100.000003 999
//