ACCESSION: MSBNK-Eawag-EQ289905
RECORD_TITLE: 1-Hydroxybenzotriazole; LC-ESI-QFT; MS2; CE: 75; 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 75 (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: splash10-0006-9300000000-9f90f85cc74bd8bbfa2f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.23
51.0229 C4H3+ 1 51.0229 -0.32
52.0182 C3H2N+ 1 52.0182 0.28
53.0386 C4H5+ 1 53.0386 1.2
54.0339 C3H4N+ 1 54.0338 0.64
54.0465 C4H6+ 1 54.0464 1.08
63.023 C5H3+ 1 63.0229 0.37
64.0308 C5H4+ 1 64.0308 0.76
65.026 C4H3N+ 1 65.026 0.61
65.0386 C5H5+ 1 65.0386 0.21
77.0386 C6H5+ 1 77.0386 -0.09
78.0464 C6H6+ 1 78.0464 0.62
79.0416 C5H5N+ 1 79.0417 -0.89
80.0495 C5H6N+ 1 80.0495 0.3
81.0336 C5H5O+ 1 81.0335 1.1
90.034 C6H4N+ 1 90.0338 1.38
91.0417 C6H5N+ 1 91.0417 0.87
92.037 C5H4N2+ 1 92.0369 0.55
105.0448 C6H5N2+ 1 105.0447 0.91
106.0526 C6H6N2+ 1 106.0525 0.85
108.0445 C6H6NO+ 1 108.0444 1.39
119.0479 C6H5N3+ 1 119.0478 1.1
136.0507 C6H6N3O+ 1 136.0505 1.12
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
50.0151 341472.7 1
51.0229 344284.1 1
52.0182 1316229.2 6
53.0386 13781875 65
54.0339 704617.4 3
54.0465 1888252 9
63.023 5772497 27
64.0308 14898399 71
65.026 3377697.8 16
65.0386 616698.3 2
77.0386 2112627.8 10
78.0464 11095049 53
79.0416 482780.4 2
80.0495 10769076 51
81.0336 1765260.6 8
90.034 1517273 7
91.0417 208951872 999
92.037 1147085.9 5
95.0492 3175530.25 15
105.0448 2597370.8 12
106.0526 868894.2 4
108.0445 502648 2
109.0523 3371977.5 16
119.0479 38552144 184
136.0507 68791920 328
//
