ACCESSION: MSBNK-LCSB-LU085204
RECORD_TITLE: 1H-Benzotriazol-1-ol; LC-ESI-QFT; MS2; CE: 60; 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 5044
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5043
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 5496777.28125
MS$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$SPLASH: splash10-000f-9700000000-8d3b6b4df099a072a8eb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 1.4
53.0386 C4H5+ 1 53.0386 0.32
54.0339 C3H4N+ 1 54.0338 1.92
54.0464 C4H6+ 1 54.0464 0.17
63.0229 C5H3+ 1 63.0229 -0.16
64.0307 C5H4+ 1 64.0308 -1.31
65.026 C4H3N+ 1 65.026 -0.73
65.0385 C5H5+ 1 65.0386 -1.01
66.0464 C5H6+ 1 66.0464 -0.25
78.0464 C6H6+ 1 78.0464 -0.22
80.0494 C5H6N+ 1 80.0495 -0.54
81.0335 C5H5O+ 1 81.0335 0.51
90.0339 C6H4N+ 1 90.0338 0.85
91.0417 C6H5N+ 1 91.0417 0.03
92.0368 C5H4N2+ 1 92.0369 -1.17
95.0491 C4H5N3+ 1 95.0478 13.75
96.0445 C5H6NO+ 1 96.0444 0.71
105.0447 C6H5N2+ 1 105.0447 0.24
106.0527 C6H6N2+ 1 106.0525 1.21
108.0443 C6H6NO+ 1 108.0444 -0.45
119.0478 C6H5N3+ 1 119.0478 0.31
136.0506 C6H6N3O+ 1 136.0505 0.13
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
52.0182 4770.1 3
53.0386 158476.4 104
54.0339 7270.1 4
54.0464 19266.8 12
63.0229 22381.7 14
64.0307 27139.1 17
65.026 12441.3 8
65.0385 10691.3 7
66.0464 2367.6 1
78.0464 100478.3 65
80.0494 146281.1 96
81.0335 17739.7 11
90.0339 11634.4 7
91.0417 1520931.2 999
92.0368 4174.3 2
95.0491 23803.1 15
96.0445 2229.3 1
105.0447 23168.2 15
106.0527 9670.2 6
108.0443 10192.4 6
119.0478 341088.2 224
136.0506 1362925.5 895
//
