ACCESSION: MSBNK-Eawag-EQ290007
RECORD_TITLE: 4-Hydroxybenzotriazole; LC-ESI-QFT; MS2; CE: 120; 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 2900
CH$NAME: 4-Hydroxybenzotriazole
CH$NAME: 1,2-dihydrobenzotriazol-4-one
CH$NAME: 2H-benzotriazol-4-ol
CH$NAME: 4-Hydroxy-1H-benzotriazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H5N3O
CH$EXACT_MASS: 135.04326178
CH$SMILES: C1=CC2=NNN=C2C(=C1)O
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$LINK: CHEMSPIDER
10607767
CH$LINK: COMPTOX
DTXSID90374722
CH$LINK: INCHIKEY
JMTMSDXUXJISAY-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:135399369
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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-0gx0-9000000000-c7eb5927e98c211d708d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.023 C4H3+ 1 51.0229 0.66
52.0182 C3H2N+ 1 52.0182 0.86
52.0308 C4H4+ 1 52.0308 0.55
53.0386 C4H5+ 1 53.0386 0.63
54.0339 C3H4N+ 1 54.0338 0.45
55.0179 C3H3O+ 1 55.0178 0.89
56.0495 C3H6N+ 1 56.0495 0.26
61.0073 C5H+ 1 61.0073 0.55
62.0151 C5H2+ 1 62.0151 0.14
63.0229 C5H3+ 1 63.0229 0.21
64.0182 C4H2N+ 1 64.0182 0.07
65.0022 C4HO+ 1 65.0022 0.45
65.0261 C4H3N+ 1 65.026 1.07
65.0386 C5H5+ 1 65.0386 0.67
66.0338 C4H4N+ 1 66.0338 0.22
67.0178 C4H3O+ 1 67.0178 -0.02
67.9893 C3O2+ 1 67.9893 0.87
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 0.23
82.0287 C4H4NO+ 1 82.0287 -0.61
90.0339 C6H4N+ 1 90.0338 0.6
91.0292 C5H3N2+ 1 91.0291 1.05
93.021 C5H3NO+ 1 93.0209 0.91
94.0288 C5H4NO+ 1 94.0287 0.42
96.0445 C5H6NO+ 1 96.0444 0.83
106.0288 C6H4NO+ 1 106.0287 0.94
107.0367 C6H5NO+ 1 107.0366 1.17
108.0444 C6H6NO+ 1 108.0444 0.37
136.0506 C6H6N3O+ 1 136.0505 0.23
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
50.0151 1278945.5 22
51.023 2951490 51
52.0182 607038.2 10
52.0308 874120.1 15
53.0386 56799356 999
54.0339 11474197 201
55.0179 769341.6 13
56.0495 605677 10
61.0073 392011.3 6
62.0151 2388656 42
63.0229 36653336 644
64.0182 3633246.8 63
65.0022 69328 1
65.0261 101467.3 1
65.0386 225624 3
66.0338 409884.2 7
67.0178 107661.4 1
67.9893 132072.6 2
68.0131 1733351 30
78.0339 1669525.2 29
79.0416 1151018.1 20
80.0494 56005020 985
81.0335 13745961 241
82.0287 225058 3
90.0339 2784653.8 48
91.0292 98294.2 1
93.021 285023.5 5
94.0288 67562.5 1
96.0445 658073.2 11
106.0288 250374.1 4
107.0367 572635.6 10
108.0444 915409.1 16
136.0506 4631662.5 81
//
