MassBank Record: EQ290007



 4-Hydroxybenzotriazole; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ290007
RECORD_TITLE: 4-Hydroxybenzotriazole; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2900

CH$NAME: 4-Hydroxybenzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H5N3O CH$EXACT_MASS: 134.03544 CH$SMILES: Oc2cccc1[nH]nnc12 CH$IUPAC: InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) CH$LINK: CAS 26725-51-9 CH$LINK: PUBCHEM CID:2759291 CH$LINK: INCHIKEY JMTMSDXUXJISAY-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 10607767
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 3.1 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 136.0505 MS$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 1.9.6
PK$SPLASH: splash10-0gx0-9000000000-c7eb5927e98c211d708d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 0.57 51.023 C4H3+ 1 51.0229 0.66 52.0182 C3H2N+ 1 52.0182 0.86 52.0308 C4H4+ 1 52.0308 0.55 53.0386 C4H5+ 1 53.0386 0.63 54.0339 C3H4N+ 1 54.0338 0.45 55.0179 C3H3O+ 1 55.0178 0.89 56.0495 C3H6N+ 1 56.0495 0.26 61.0073 C5H+ 1 61.0073 0.55 62.0151 C5H2+ 1 62.0151 0.14 63.0229 C5H3+ 1 63.0229 0.21 64.0182 C4H2N+ 1 64.0182 0.07 65.0022 C4HO+ 1 65.0022 0.45 65.0261 C4H3N+ 1 65.026 1.07 65.0386 C5H5+ 1 65.0386 0.67 66.0338 C4H4N+ 1 66.0338 0.22 67.0178 C4H3O+ 1 67.0178 -0.02 67.9893 C3O2+ 1 67.9893 0.87 68.0131 C3H2NO+ 1 68.0131 0 78.0339 C5H4N+ 1 78.0338 0.31 79.0416 C5H5N+ 1 79.0417 -0.26 80.0494 C5H6N+ 1 80.0495 -0.32 81.0335 C5H5O+ 1 81.0335 0.23 82.0287 C4H4NO+ 1 82.0287 -0.61 90.0339 C6H4N+ 1 90.0338 0.6 91.0292 C5H3N2+ 1 91.0291 1.05 93.021 C5H3NO+ 1 93.0209 0.91 94.0288 C5H4NO+ 1 94.0287 0.42 96.0445 C5H6NO+ 1 96.0444 0.83 106.0288 C6H4NO+ 1 106.0287 0.94 107.0367 C6H5NO+ 1 107.0366 1.17 108.0444 C6H6NO+ 1 108.0444 0.37 136.0506 C6H6N3O+ 1 136.0505 0.23 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 50.0151 1278945.5 22 51.023 2951490 51 52.0182 607038.2 10 52.0308 874120.1 15 53.0386 56799356 999 54.0339 11474197 201 55.0179 769341.6 13 56.0495 605677 10 61.0073 392011.3 6 62.0151 2388656 42 63.0229 36653336 644 64.0182 3633246.8 63 65.0022 69328 1 65.0261 101467.3 1 65.0386 225624 3 66.0338 409884.2 7 67.0178 107661.4 1 67.9893 132072.6 2 68.0131 1733351 30 78.0339 1669525.2 29 79.0416 1151018.1 20 80.0494 56005020 985 81.0335 13745961 241 82.0287 225058 3 90.0339 2784653.8 48 91.0292 98294.2 1 93.021 285023.5 5 94.0288 67562.5 1 96.0445 658073.2 11 106.0288 250374.1 4 107.0367 572635.6 10 108.0444 915409.1 16 136.0506 4631662.5 81 //