ACCESSION: MSBNK-EPA-ENTACT_AGILENT000412
RECORD_TITLE: Bromamine acid; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-004i-9133000000-d7b9da838af253225449
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  78.918886 99.999998 999
  79.957363 9.993287 99
  152.050573 2.344749 23
  180.045487 17.978904 179
  207.032577 1.027351 10
  208.040402 27.440808 274
  209.048227 1.438374 14
  236.035317 12.621768 126
  299.966565 1.01784 10
  301.005042 3.834471 38
  315.96148 26.805982 267
  379.92338 13.01124 129
//