ACCESSION: MSBNK-Eawag-EQ500954
RECORD_TITLE: 2-Methyl-5-Nitrobenzenesulfonic Acid; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0100-6940000000-043f3461d4822d817fff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9626 O2S- 1 63.9624 2.28
  79.9574 O3S- 1 79.9574 1.08
  80.9653 HO3S- 1 80.9652 0.95
  122.0375 C7H6O2- 1 122.0373 1.77
  152.0354 C7H6NO3- 1 152.0353 0.75
  158.0041 C6H6O3S- 1 158.0043 -1.52
  170.0045 C7H6O3S- 1 170.0043 1.11
  184.9912 C7H5O4S- 1 184.9914 -1.2
  185.9994 C7H6O4S- 1 185.9992 1.12
  215.9975 C7H6NO5S- 1 215.9972 1.14
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  63.9626 176636.9 11
  79.9574 11883942 800
  80.9653 4688039 315
  122.0375 255667.2 17
  152.0354 4390787 295
  158.0041 622358 41
  170.0045 14834498 999
  184.9912 445829.6 30
  185.9994 2706328.5 182
  215.9975 12859098 865
//