MassBank Record: EQ290006



 4-Hydroxybenzotriazole; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ290006
RECORD_TITLE: 4-Hydroxybenzotriazole; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$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$SPLASH: splash10-001i-9200000000-ce1557b00fef7fd84ce3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 0.37 51.0229 C4H3+ 1 51.0229 0.26 53.0386 C4H5+ 1 53.0386 0.63 54.0339 C3H4N+ 1 54.0338 0.45 55.0179 C3H3O+ 1 55.0178 0.52 56.0495 C3H6N+ 1 56.0495 0.61 62.0151 C5H2+ 1 62.0151 -0.35 63.0229 C5H3+ 1 63.0229 0.21 64.0182 C4H2N+ 1 64.0182 0.07 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 -0.01 82.0287 C4H4NO+ 1 82.0287 -0.73 90.0339 C6H4N+ 1 90.0338 0.6 96.0444 C5H6NO+ 1 96.0444 -0.11 106.0288 C6H4NO+ 1 106.0287 0.28 107.0366 C6H5NO+ 1 107.0366 0.42 108.0444 C6H6NO+ 1 108.0444 0 124.0393 C6H6NO2+ 1 124.0393 -0.28 136.0506 C6H6N3O+ 1 136.0505 0.6 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 50.0151 793712.9 5 51.0229 1221635.6 8 53.0386 51630340 370 54.0339 13043041 93 55.0179 267335.7 1 56.0495 852798.6 6 62.0151 543857 3 63.0229 25068908 180 64.0182 1109277 7 68.0131 3347610.2 24 78.0339 1353869.5 9 79.0416 905696.1 6 80.0494 139114048 999 81.0335 23987440 172 82.0287 407223.8 2 90.0339 8389980 60 96.0444 1227172.4 8 106.0288 756348.8 5 107.0366 1489626.9 10 108.0444 4389801.5 31 124.0393 297914.3 2 136.0506 56885120 408 //