ACCESSION: MSBNK-Eawag-EQ500957
RECORD_TITLE: 2-Methyl-5-Nitrobenzenesulfonic Acid; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-004i-9000000000-752a8abb9221a715e277
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.9574 O3S- 1 79.9574 0.6
  80.9652 HO3S- 1 80.9652 0.39
  121.0302 C7H5O2- NA 121.0295 5.83
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  79.9574 38762488 999
  80.9652 4835805.5 124
  121.0302 284159.1 7
//