ACCESSION: MSBNK-LCSB-LU085253
RECORD_TITLE: 1H-Benzotriazol-1-ol; LC-ESI-QFT; MS2; CE: 45; 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 2370
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2369
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 9.570 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 134.036
MS$FOCUSED_ION: PRECURSOR_M/Z 134.036
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4595679.075195
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$SPLASH: splash10-003r-6900000000-1703f1f8f636e61bfa3c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0192 C3H2N- 1 52.0193 -1.69
  78.0349 C5H4N- 1 78.0349 0.11
  93.0345 C4H3N3- 1 93.0332 13.38
  105.0219 C6H3NO- 1 105.022 -0.91
  106.0299 C6H4NO- 1 106.0298 0.25
  134.0359 C6H4N3O- 1 134.036 -0.28
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  52.0192 10243.8 113
  78.0349 65284 723
  93.0345 2775.5 30
  105.0219 4259.5 47
  106.0299 14921 165
  134.0359 90154.6 999
//