ACCESSION: MSBNK-LCSB-LU085206
RECORD_TITLE: 1H-Benzotriazol-1-ol; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
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 5008
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5005
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 9337268.0625
MS$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$SPLASH: splash10-0006-9100000000-b9c0c1b1cd3e37ed8182
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.65
51.023 C4H3+ 1 51.0229 2.13
52.0182 C3H2N+ 1 52.0182 0.82
53.0386 C4H5+ 1 53.0386 1.04
54.0339 C3H4N+ 1 54.0338 0.79
54.0464 C4H6+ 1 54.0464 0.67
55.0178 C3H3O+ 1 55.0178 -0.57
63.0229 C5H3+ 1 63.0229 0.2
64.0308 C5H4+ 1 64.0308 0.12
65.026 C4H3N+ 1 65.026 0.09
65.0385 C5H5+ 1 65.0386 -0.54
66.0465 C5H6+ 1 66.0464 2.18
76.0182 C5H2N+ 1 76.0182 0.28
77.0385 C6H5+ 1 77.0386 -0.39
78.0464 C6H6+ 1 78.0464 0.07
79.0417 C5H5N+ 1 79.0417 0.05
80.0495 C5H6N+ 1 80.0495 -0.26
81.0335 C5H5O+ 1 81.0335 0.51
82.0413 C5H6O+ 1 82.0413 -0.72
90.0338 C6H4N+ 1 90.0338 0.17
91.0417 C6H5N+ 1 91.0417 0.45
92.0369 C5H4N2+ 1 92.0369 0.24
95.0492 C4H5N3+ 1 95.0478 14.95
96.0444 C5H6NO+ 1 96.0444 -0.24
105.0448 C6H5N2+ 1 105.0447 0.38
106.0527 C6H6N2+ 1 106.0525 0.99
108.0445 C6H6NO+ 1 108.0444 0.9
119.0479 C6H5N3+ 1 119.0478 0.63
136.0506 C6H6N3O+ 1 136.0505 0.47
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
50.0152 3759 1
51.023 4095.8 1
52.0182 68659.8 25
53.0386 179856.1 65
54.0339 11610.2 4
54.0464 194273.6 70
55.0178 4541.2 1
63.0229 272483.9 99
64.0308 315945.2 115
65.026 144368.3 52
65.0385 36980.2 13
66.0465 3897.2 1
76.0182 11902.1 4
77.0385 14924.3 5
78.0464 150638.9 54
79.0417 5122.7 1
80.0495 62424 22
81.0335 49691.7 18
82.0413 7501.7 2
90.0338 20749.4 7
91.0417 2742976.5 999
92.0369 25307.8 9
95.0492 90604.4 32
96.0444 3282.2 1
105.0448 56608.3 20
106.0527 5859.5 2
108.0445 7409.5 2
119.0479 334515.9 121
136.0506 234965.1 85
//
