ACCESSION: MSBNK-Eawag-EQ289906
RECORD_TITLE: 1-Hydroxybenzotriazole; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2899
CH$NAME: 1-Hydroxybenzotriazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H5N3O
CH$EXACT_MASS: 135.04326
CH$SMILES: C1=CC=C2C(=C1)N=NN2O
CH$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
CH$LINK: COMPTOX
DTXSID3044627
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 136.0506
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: splash10-0006-9100000000-51971903dacc751d49af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.83
51.023 C4H3+ 1 51.0229 0.66
52.0182 C3H2N+ 1 52.0182 1.05
53.0386 C4H5+ 1 53.0386 1.2
54.0339 C3H4N+ 1 54.0338 1.01
54.0465 C4H6+ 1 54.0464 1.08
62.0151 C5H2+ 1 62.0151 -0.19
63.023 C5H3+ 1 63.0229 0.85
64.0308 C5H4+ 1 64.0308 0.91
65.026 C4H3N+ 1 65.026 0.61
65.0386 C5H5+ 1 65.0386 0.67
76.0182 C5H2N+ 1 76.0182 -0.07
77.0386 C6H5+ 1 77.0386 0.04
78.0464 C6H6+ 1 78.0464 0.49
79.0417 C5H5N+ 1 79.0417 0.25
80.0495 C5H6N+ 1 80.0495 0.43
81.0336 C5H5O+ 1 81.0335 0.85
90.034 C6H4N+ 1 90.0338 1.38
91.0417 C6H5N+ 1 91.0417 0.87
92.0369 C5H4N2+ 1 92.0369 0.22
105.0448 C6H5N2+ 1 105.0447 0.91
106.0526 C6H6N2+ 1 106.0525 0.76
108.0445 C6H6NO+ 1 108.0444 1.2
119.0479 C6H5N3+ 1 119.0478 1.19
136.0507 C6H6N3O+ 1 136.0505 1.26
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
50.0151 604497.8 3
51.023 495580.3 2
52.0182 3109584.2 15
53.0386 9765500 49
54.0339 680396.7 3
54.0465 5488498.5 28
62.0151 501509.7 2
63.023 14546210 74
64.0308 31772142 162
65.026 9183141 46
65.0386 554268 2
76.0182 502067.9 2
77.0386 2598810 13
78.0464 9573472 48
79.0417 590966.4 3
80.0495 4999890 25
81.0336 2235653.5 11
90.034 1677509.9 8
91.0417 195291760 999
92.0369 1829375.8 9
95.0492 4388286 22
105.0448 3075802 15
106.0526 422285.2 2
108.0445 335528.3 1
119.0479 25394338 129
136.0507 20231300 103
//
