ACCESSION: MSBNK-EPA-ENTACT_AGILENT000434
RECORD_TITLE: 2-Methyl-5-nitrobenzenesulfonic acid; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 2-Methyl-5-nitrobenzenesulfonic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₇NO₅S
CH$EXACT_MASS: 217.0044930722
CH$SMILES: CC1=CC=C(C=C1S(O)(=O)=O)[N+]([O-])=O
CH$IUPAC: InChI=1S/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13)
CH$LINK: CAS 121-03-9
CH$LINK: INCHIKEY ZDTXQHVBLWYPHS-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:8458

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$FOCUSED_ION: PRECURSOR_M/Z 215.9972166205
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-004i-9000000000-9fc5a95d1b199a531eac
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  45.993452 2.754005 27
  79.957363 99.999999 999
  79.990378 5.477751 54
  80.014187 1.186578 11
  80.965188 13.830434 138
  121.029503 1.409148 14
  170.004313 6.16627 61
//