ACCESSION: MSBNK-Eawag-EQ500604
RECORD_TITLE: 5-Methoxy-2H-benzotriazole; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 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$SPLASH: splash10-0udi-3900000000-1a39bfc7985560380e8b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0309 C4H4+ 1 52.0308 3.33
  53.0386 C4H5+ 1 53.0386 0.97
  54.0341 C3H4N+ 1 54.0338 4.62
  63.0229 C5H3+ 1 63.0229 -0.92
  65.0385 C5H5+ 1 65.0386 -0.5
  67.0543 C5H7+ 1 67.0542 0.46
  77.0386 C6H5+ 1 77.0386 0.86
  79.0418 C5H5N+ 1 79.0417 1.88
  80.026 C5H4O+ 1 80.0257 3.8
  90.0339 C6H4N+ 1 90.0338 0.84
  92.0496 C6H6N+ 1 92.0495 1.11
  93.0573 C6H7N+ 1 93.0573 0.33
  94.0652 C6H8N+ 1 94.0651 0.47
  95.0492 C6H7O+ 1 95.0491 0.89
  105.0444 C6H5N2+ 1 105.0447 -3.06
  107.0366 C6H5NO+ 1 107.0366 0.75
  122.0601 C7H8NO+ 1 122.06 0.52
  135.0429 C6H5N3O+ 1 135.0427 1.16
  150.0663 C7H8N3O+ 1 150.0662 0.74
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  52.0309 1234069 5
  53.0386 4048732.2 19
  54.0341 660947.8 3
  63.0229 2797899.8 13
  65.0385 12327575 57
  67.0543 7657685 35
  77.0386 3054634.2 14
  79.0418 8373577 39
  80.026 637810.1 2
  90.0339 7353667 34
  92.0496 7309055.5 34
  93.0573 2093275 9
  94.0652 1437845.1 6
  95.0492 64549860 303
  105.0444 871126.1 4
  107.0366 33293864 156
  122.0601 24879352 116
  135.0429 10145886 47
  150.0663 212746256 999
//