ACCESSION: MSBNK-Eawag-EQ500606
RECORD_TITLE: 5-Methoxy-2H-benzotriazole; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0kvk-9400000000-998167fb9cae4a328e1a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0385 C3H5+ 1 41.0386 -1.08
  51.0229 C4H3+ 1 51.0229 0.17
  52.0308 C4H4+ 1 52.0308 1.27
  53.0387 C4H5+ 1 53.0386 2.41
  54.0339 C3H4N+ 1 54.0338 0.52
  63.0229 C5H3+ 1 63.0229 0.29
  65.0387 C5H5+ 1 65.0386 1.38
  66.0337 C4H4N+ 1 66.0338 -2.57
  67.0543 C5H7+ 1 67.0542 0.91
  77.0387 C6H5+ 1 77.0386 1.95
  78.0341 C5H4N+ 1 78.0338 3.3
  79.0417 C5H5N+ 1 79.0417 1.11
  80.0258 C5H4O+ 1 80.0257 1.9
  90.0337 C6H4N+ 1 90.0338 -1.11
  91.0418 C6H5N+ 1 91.0417 1.81
  92.0497 C6H6N+ 1 92.0495 2.18
  93.0573 C6H7N+ 1 93.0573 0.5
  94.0657 C6H8N+ NA 94.0651 6.14
  95.0493 C6H7O+ 1 95.0491 1.21
  96.0446 C5H6NO+ 1 96.0444 1.67
  105.0449 C6H5N2+ 1 105.0447 1.66
  106.0287 C6H4NO+ 1 106.0287 -0.72
  107.0367 C6H5NO+ 1 107.0366 1.1
  107.0478 C5H5N3+ 1 107.0478 0.36
  122.0601 C7H8NO+ 1 122.06 0.64
  135.0429 C6H5N3O+ 1 135.0427 1.39
  150.0665 C7H8N3O+ 1 150.0662 1.96
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  41.0385 3121716 45
  51.0229 1467503.9 21
  52.0308 26044030 378
  53.0387 4887589 70
  54.0339 2745356.2 39
  63.0229 14238944 206
  65.0387 36978772 536
  66.0337 1000467.9 14
  67.0543 9959251 144
  77.0387 4827778 70
  78.0341 2197664.8 31
  79.0417 52358160 760
  80.0258 7645948.5 111
  90.0337 7368078.5 106
  91.0418 2159117.2 31
  92.0497 4247920 61
  93.0573 2136945 31
  94.0657 1032549.9 14
  95.0493 68812552 999
  96.0446 859419.8 12
  105.0449 1603476.2 23
  106.0287 930210.6 13
  107.0367 38657412 561
  107.0478 15156723 220
  122.0601 11541305 167
  135.0429 25031442 363
  150.0665 31802318 461
//