ACCESSION: MSBNK-LCSB-LU085201
RECORD_TITLE: 1H-Benzotriazol-1-ol; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 852
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5050
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5049
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 1H-Benzotriazol-1-ol
CH$NAME: 1-hydroxybenzotriazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₅N₃O
CH$EXACT_MASS: 135.0433
CH$SMILES: ON1N=NC2=C1C=CC=C2
CH$IUPAC: InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H
CH$LINK: CAS 2592-95-2
CH$LINK: PUBCHEM CID:75771
CH$LINK: INCHIKEY ASOKPJOREAFHNY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 68282

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.600 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 136.0505
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8124766.0625
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 2.99.2

PK$SPLASH: splash10-000i-1900000000-9af84168c59396c00cb5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.53
  64.0307 C5H4+ 1 64.0308 -0.24
  65.0387 C5H5+ 1 65.0386 1.34
  78.0464 C6H6+ 1 78.0464 -0.32
  80.0495 C5H6N+ 1 80.0495 -0.16
  81.0335 C5H5O+ 1 81.0335 0.32
  90.0339 C6H4N+ 1 90.0338 0.6
  91.0417 C6H5N+ 1 91.0417 0.28
  95.0492 C4H5N3+ 1 95.0478 14.95
  105.0447 C6H5N2+ 1 105.0447 -0.63
  106.0525 C6H6N2+ 1 106.0525 -0.66
  108.0444 C6H6NO+ 1 108.0444 0.05
  119.0479 C6H5N3+ 1 119.0478 0.57
  136.0505 C6H6N3O+ 1 136.0505 -0.09
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  53.0386 72759.6 16
  64.0307 4789.6 1
  65.0387 8012.8 1
  78.0464 46703.4 10
  80.0495 121913.2 27
  81.0335 8817 1
  90.0339 5519.6 1
  91.0417 436947.8 97
  95.0492 5568.8 1
  105.0447 5101.6 1
  106.0525 5262.4 1
  108.0444 5844.2 1
  119.0479 192463 43
  136.0505 4471075.5 999
//