ACCESSION: MSBNK-Eawag-EQ500955
RECORD_TITLE: 2-Methyl-5-Nitrobenzenesulfonic Acid; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]-
DATE: 2021.03.16
AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2019
PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 5009

CH$NAME: 2-Methyl-5-Nitrobenzenesulfonic Acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₇NO₅S
CH$EXACT_MASS: 217.0045
CH$SMILES: CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)O
CH$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: CHEBI 67120
CH$LINK: PUBCHEM CID:8458
CH$LINK: INCHIKEY ZDTXQHVBLWYPHS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8147
CH$LINK: COMPTOX DTXSID4026975

AC$INSTRUMENT: Orbitrap Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z NA-NA
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis C18 3um, 3.0x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 100/0 at 1.5 min, 5/95 at 18.5 min, 5/95 at 28.5 min, 100/0 at 29 min, 100/0 at 33 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.021 min

MS$FOCUSED_ION: BASE_PEAK 215.9973
MS$FOCUSED_ION: PRECURSOR_M/Z 215.9972
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 152090608
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.4

PK$SPLASH: splash10-00b9-9500000000-03e0f151ef1f9a3b24d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9625 O2S- 1 63.9624 1.5
  79.9574 O3S- 1 79.9574 0.88
  80.9653 HO3S- 1 80.9652 0.77
  121.0298 C7H5O2- 1 121.0295 2.11
  122.0375 C7H6O2- 1 122.0373 1.21
  152.0354 C7H6NO3- 1 152.0353 0.45
  158.0043 C6H6O3S- 1 158.0043 -0.37
  170.0045 C7H6O3S- 1 170.0043 0.84
  184.992 C7H5O4S- 1 184.9914 3.01
  185.9992 C7H6O4S- 1 185.9992 -0.19
  215.9974 C7H6NO5S- 1 215.9972 0.79
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  63.9625 199925 8
  79.9574 24724450 999
  80.9653 7422808.5 299
  121.0298 469555.1 18
  122.0375 157703.9 6
  152.0354 1953056.1 78
  158.0043 328106 13
  170.0045 13801387 557
  184.992 672946.9 27
  185.9992 1050066.2 42
  215.9974 2184168 88
//