MassBank Record: EQ290009



 4-Hydroxybenzotriazole; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ290009
RECORD_TITLE: 4-Hydroxybenzotriazole; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal) AC$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$SPLASH: splash10-0ik9-9000000000-89fc30a2701c9cb7537f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 0.97 51.023 C4H3+ 1 51.0229 1.05 52.0182 C3H2N+ 1 52.0182 0.66 52.0308 C4H4+ 1 52.0308 0.74 53.0386 C4H5+ 1 53.0386 0.82 54.0339 C3H4N+ 1 54.0338 0.64 55.0179 C3H3O+ 1 55.0178 0.71 56.0495 C3H6N+ 1 56.0495 -0.1 61.0073 C5H+ 1 61.0073 0.39 62.0151 C5H2+ 1 62.0151 0.46 63.0229 C5H3+ 1 63.0229 0.21 64.0182 C4H2N+ 1 64.0182 0.07 65.0022 C4HO+ 1 65.0022 -0.02 65.026 C4H3N+ 1 65.026 0.61 65.0386 C5H5+ 1 65.0386 0.36 66.0339 C4H4N+ 1 66.0338 0.67 67.9892 C3O2+ 1 67.9893 -0.6 68.0131 C3H2NO+ 1 68.0131 0.15 78.0338 C5H4N+ 1 78.0338 0.19 79.0179 C5H3O+ 1 79.0178 1.38 79.0417 C5H5N+ 1 79.0417 1 80.0495 C5H6N+ 1 80.0495 -0.2 81.0335 C5H5O+ 1 81.0335 -0.14 90.034 C6H4N+ 1 90.0338 1.38 93.021 C5H3NO+ 1 93.0209 0.48 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 50.0151 2105685.8 69 51.023 4116154.2 135 52.0182 1606311.5 53 52.0308 1639937 54 53.0386 18479688 610 54.0339 5907810 195 55.0179 656033.2 21 56.0495 80011 2 61.0073 2101514 69 62.0151 12872296 424 63.0229 30261124 999 64.0182 5141758 169 65.0022 73014.9 2 65.026 705949.5 23 65.0386 132522 4 66.0339 106446.2 3 67.9892 430088.4 14 68.0131 557135 18 78.0338 3251909.8 107 79.0179 114695.9 3 79.0417 222774.4 7 80.0495 4580449 151 81.0335 1542796.8 50 90.034 60185.1 1 93.021 118465.2 3 //