MassBank Record: SM868101



 4-Hydroxybenzotriazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM868101
RECORD_TITLE: 4-Hydroxybenzotriazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8681

CH$NAME: 4-Hydroxybenzotriazole CH$NAME: 1,2-dihydrobenzotriazol-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H5N3O CH$EXACT_MASS: 135.04326 CH$SMILES: O=C1C=CC=C2NNN=C12 CH$IUPAC: InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,7,9H CH$LINK: PUBCHEM CID:2759291 CH$LINK: INCHIKEY NPZTUJOABDZTLV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2040044
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 1.545 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 136.0504 MS$FOCUSED_ION: PRECURSOR_M/Z 136.0505 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-000i-0900000000-324637d5e12502357866 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0388 C4H5+ 1 53.0386 3.98 54.034 C3H4N+ 1 54.0338 3.24 63.0229 C5H3+ 1 63.0229 0.19 68.0132 C3H2NO+ 1 68.0131 1.51 80.0495 C5H6N+ 1 80.0495 0.29 81.0335 C5H5O+ 1 81.0335 0.38 90.0338 C6H4N+ 1 90.0338 0.13 108.0444 C6H6NO+ 1 108.0444 0.44 136.0505 C6H6N3O+ 1 136.0505 -0.4 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 53.0388 229378.6 2 54.034 130208.5 1 63.0229 163251.8 1 68.0132 151475.4 1 80.0495 6935366.5 65 81.0335 633763.1 5 90.0338 256628 2 108.0444 651382.4 6 136.0505 105975400 999 //