MassBank Record: LU085203

Home Search Record Index Data Privacy Imprint

1H-Benzotriazol-1-ol; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU085203
RECORD_TITLE: 1H-Benzotriazol-1-ol; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 5043
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5039

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 9.600 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 6939693.3125
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$SPLASH: splash10-000i-3900000000-754358bcfbd98c683f74
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 1.25
  63.0229 C5H3+ 1 63.0229 -0.59
  64.0307 C5H4+ 1 64.0308 -0.83
  65.0386 C5H5+ 1 65.0386 -0.19
  78.0464 C6H6+ 1 78.0464 0.37
  80.0495 C5H6N+ 1 80.0495 0.41
  81.0336 C5H5O+ 1 81.0335 1.36
  90.0339 C6H4N+ 1 90.0338 1.19
  91.0417 C6H5N+ 1 91.0417 0.87
  105.0448 C6H5N2+ 1 105.0447 0.53
  106.0527 C6H6N2+ 1 106.0525 1.79
  108.0441 C6H6NO+ 1 108.0444 -2.49
  119.0479 C6H5N3+ 1 119.0478 0.95
  136.0506 C6H6N3O+ 1 136.0505 0.58
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  53.0386 141895.7 40
  63.0229 7922.8 2
  64.0307 9757.2 2
  65.0386 13730.2 3
  78.0464 69491 19
  80.0495 181611.5 51
  81.0336 11932.4 3
  90.0339 10449.6 2
  91.0417 882995.2 252
  105.0448 10616.2 3
  106.0527 11630.1 3
  108.0441 9888.9 2
  119.0479 308448.9 88
  136.0506 3498226.8 999
//