ACCESSION: MSBNK-Eawag-EQ500609
RECORD_TITLE: 5-Methoxy-2H-benzotriazole; LC-ESI-QFT; MS2; CE: 180%; 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 5006

CH$NAME: 5-Methoxy-2H-benzotriazole
CH$NAME: 5-methoxy-2H-benzo[d][1,2,3]triazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₇N₃O
CH$EXACT_MASS: 149.0589
CH$SMILES: COC1=CC2=NNN=C2C=C1
CH$IUPAC: InChI=1S/C7H7N3O/c1-11-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
CH$LINK: CAS 27799-91-3
CH$LINK: PUBCHEM CID:119717
CH$LINK: INCHIKEY SUPSFAUIWDRKKZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 106892
CH$LINK: COMPTOX DTXSID70182120

AC$INSTRUMENT: Orbitrap Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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 14.536 min

MS$FOCUSED_ION: BASE_PEAK 150.0662
MS$FOCUSED_ION: PRECURSOR_M/Z 150.0662
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 805775616
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$SPLASH: splash10-0udi-9000000000-cc49d1ecad36685c72c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.62
  51.023 C4H3+ 1 51.0229 0.62
  52.0183 C3H2N+ 1 52.0182 2.43
  52.0308 C4H4+ 1 52.0308 0.83
  53.0021 C3HO+ 1 53.0022 -2.46
  53.0261 C3H3N+ 1 53.026 1.1
  53.0387 C4H5+ 1 53.0386 2.63
  54.0339 C3H4N+ 1 54.0338 0.6
  62.0153 C5H2+ 1 62.0151 2.85
  63.0229 C5H3+ 1 63.0229 0.17
  64.0183 C4H2N+ 1 64.0182 2.55
  65.0387 C5H5+ 1 65.0386 1.38
  78.0339 C5H4N+ 1 78.0338 1.05
  79.018 C5H3O+ 1 79.0178 2.14
  79.0417 C5H5N+ 1 79.0417 1.2
  107.0476 C5H5N3+ 1 107.0478 -1.42
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  50.0151 11580052 114
  51.023 17752686 175
  52.0183 10338484 102
  52.0308 101098248 999
  53.0021 1163744.9 11
  53.0261 6336144.5 62
  53.0387 1420664.5 14
  54.0339 5792198.5 57
  62.0153 832700.1 8
  63.0229 7082866 69
  64.0183 1559103.4 15
  65.0387 5721166.5 56
  78.0339 17541060 173
  79.018 1130293 11
  79.0417 6249484.5 61
  107.0476 3827514.2 37
//