ACCESSION: MSBNK-Eawag-EQ500607
RECORD_TITLE: 5-Methoxy-2H-benzotriazole; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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 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$SPLASH: splash10-0udi-9200000000-d06fbadcbe4b2938bf1b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0386 C3H5+ 1 41.0386 1.05
  50.0151 C4H2+ 1 50.0151 0.85
  51.023 C4H3+ 1 51.0229 0.84
  52.0308 C4H4+ 1 52.0308 0.39
  53.026 C3H3N+ 1 53.026 -0.56
  53.0387 C4H5+ 1 53.0386 1.69
  54.0338 C3H4N+ 1 54.0338 -1.38
  55.018 C3H3O+ 1 55.0178 2.23
  63.0229 C5H3+ 1 63.0229 0.05
  65.0386 C5H5+ 1 65.0386 0.32
  66.034 C4H4N+ 1 66.0338 2.28
  67.0544 C5H7+ 1 67.0542 2.62
  77.0384 C6H5+ 1 77.0386 -2.01
  78.0338 C5H4N+ 1 78.0338 -0.22
  79.0417 C5H5N+ 1 79.0417 0.53
  80.013 C4H2NO+ 1 80.0131 -0.55
  80.0258 C5H4O+ 1 80.0257 1.23
  90.034 C6H4N+ 1 90.0338 2.02
  92.0496 C6H6N+ 1 92.0495 1.6
  93.0574 C6H7N+ 1 93.0573 1.32
  95.0492 C6H7O+ 1 95.0491 0.49
  96.0448 C5H6NO+ 1 96.0444 4.37
  107.0368 C6H5NO+ 1 107.0366 2.6
  107.0479 C5H5N3+ 1 107.0478 1.22
  122.0598 C7H8NO+ 1 122.06 -2.3
  135.0426 C6H5N3O+ 1 135.0427 -0.53
  150.0661 C7H8N3O+ 1 150.0662 -0.58
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  41.0386 3436528 40
  50.0151 2459452.2 28
  51.023 3953638.2 46
  52.0184 1598474.6 18
  52.0308 85477176 999
  53.026 1748744.1 20
  53.0387 2500958 29
  54.0338 3183967.2 37
  55.018 1502779 17
  63.0229 12656246 147
  65.0386 28938364 338
  66.034 780200.5 9
  67.0544 4769305 55
  77.0384 1893615.6 22
  78.0338 6312147.5 73
  79.0417 41334460 483
  80.013 691404.4 8
  80.0258 7092524 82
  90.034 2262972.8 26
  92.0496 835785.3 9
  93.0574 1536450.9 17
  95.0492 20222368 236
  96.0448 910399.5 10
  107.0368 10073106 117
  107.0479 27247018 318
  122.0598 1376835.8 16
  135.0426 12231431 142
  150.0661 1952062.4 22
//