ACCESSION: MSBNK-EPA-ENTACT_AGILENT000435
RECORD_TITLE: 2-Methyl-5-nitrobenzenesulfonic acid; ESI-QTOF; MS2; CE: 10; [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 10

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$SPLASH: splash10-014i-0090000000-075ba967f1f2af643f63
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  79.957363 4.366835 43
  80.965188 1.435848 14
  152.035317 2.473353 24
  170.004313 4.8083 48
  185.999228 1.948885 19
  215.997217 99.999997 999
//