ACCESSION: MSBNK-EPA-ENTACT_AGILENT000433
RECORD_TITLE: 2-Methyl-5-nitrobenzenesulfonic acid; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-014i-5790000000-c06868e99773cd570c98
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  45.993452 1.613448 16
  79.957363 46.035186 459
  79.990378 1.060429 10
  80.965188 14.454511 144
  122.037328 1.162465 11
  152.035317 17.985766 179
  158.004313 2.274628 22
  170.004313 48.64754 485
  184.991403 2.107644 21
  185.999228 11.08445 110
  215.997217 100.000001 999
//