ACCESSION: MSBNK-Eawag-EQ318409
RECORD_TITLE: 1H-Benzotriazole-5-carboxylic acid; LC-ESI-QFT; MS2; CE: 180; 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 3184
CH$NAME: 1H-Benzotriazole-5-carboxylic acid
CH$NAME: 1H-benzotriazole-5-carboxylic acid
CH$NAME: 2H-benzotriazole-5-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H5N3O2
CH$EXACT_MASS: 163.03818
CH$SMILES: c1cc2c(cc1C(=O)O)nn[nH]2
CH$IUPAC: InChI=1S/C7H5N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,11,12)(H,8,9,10)
CH$LINK: CAS
23814-12-2
CH$LINK: PUBCHEM
CID:72917
CH$LINK: INCHIKEY
GUOVBFFLXKJFEE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
65749
CH$LINK: COMPTOX
DTXSID10881049
AC$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 180 (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$CHROMATOGRAPHY: RETENTION_TIME 3.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 164.0453
MS$FOCUSED_ION: PRECURSOR_M/Z 164.0455
MS$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: splash10-03di-9000000000-e793d928660103823a26
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.023 C4H3+ 1 51.0229 0.46
52.0182 C3H2N+ 1 52.0182 0.47
52.0308 C4H4+ 1 52.0308 0.74
53.0022 C3HO+ 1 53.0022 0.36
53.0386 C4H5+ 1 53.0386 0.44
53.9974 C2NO+ 1 53.9974 0
54.0338 C3H4N+ 1 54.0338 0.27
54.0464 C4H6+ 1 54.0464 -0.58
55.0178 C3H3O+ 1 55.0178 -0.2
61.0073 C5H+ 1 61.0073 0.06
62.0151 C5H2+ 1 62.0151 -0.02
63.0229 C5H3+ 1 63.0229 -0.1
64.0182 C4H2N+ 1 64.0182 -0.24
64.0307 C5H4+ 1 64.0308 -0.49
65.026 C4H3N+ 1 65.026 -0.32
65.0386 C5H5+ 1 65.0386 -0.1
66.0338 C4H4N+ 1 66.0338 0.22
67.0178 C4H3O+ 1 67.0178 -1.36
67.0291 C3H3N2+ 1 67.0291 0.23
67.9892 C3O2+ 1 67.9893 -0.45
68.0131 C3H2NO+ 1 68.0131 -0.44
68.9972 C3HO2+ 1 68.9971 0.79
74.015 C6H2+ 1 74.0151 -1.37
75.0104 C5HN+ 1 75.0104 0.13
76.0181 C5H2N+ 1 76.0182 -0.99
78.0338 C5H4N+ 1 78.0338 0.06
79.0177 C5H3O+ 1 79.0178 -1.53
79.0416 C5H5N+ 1 79.0417 -0.51
80.0494 C5H6N+ 1 80.0495 -0.69
81.0335 C5H5O+ 1 81.0335 -0.14
82.0288 C4H4NO+ 1 82.0287 0.61
89.026 C6H3N+ 1 89.026 -0.46
90.0339 C6H4N+ 1 90.0338 0.38
91.029 C5H3N2+ 1 91.0291 -0.27
91.0417 C6H5N+ 1 91.0417 0.21
92.0368 C5H4N2+ 1 92.0369 -0.65
96.0445 C5H6NO+ 1 96.0444 1.35
103.0289 C6H3N2+ 1 103.0291 -1.31
108.0444 C6H6NO+ 1 108.0444 0.09
118.0285 C7H4NO+ 1 118.0287 -1.7
118.04 C6H4N3+ 1 118.04 -0.2
119.0478 C6H5N3+ 1 119.0478 0.43
151.0376 C6H5N3O2+ 1 151.0376 -0.18
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
50.0151 1913509.2 80
51.023 2700521.5 112
52.0182 5281445.5 220
52.0308 472100.4 19
53.0022 2276637.8 95
53.0386 7503719 313
53.9974 465751 19
54.0338 1030588.1 43
54.0464 300975.5 12
55.0178 922953.6 38
61.0073 995123.1 41
62.0151 7244660 302
63.0229 23890450 999
64.0182 5316116.5 222
64.0307 1618413.5 67
65.026 1863022.2 77
65.0386 4131623.8 172
66.0338 359120.5 15
67.0178 29304.4 1
67.0291 36579 1
67.9892 532818.3 22
68.0131 2130623.8 89
68.9972 261394.3 10
74.015 73259.6 3
75.0104 419370.9 17
76.0181 1348930.4 56
78.0338 556767.4 23
79.0177 68757 2
79.0416 158500.6 6
80.0494 1489459.5 62
81.0335 1609839 67
82.0288 76120.1 3
89.026 745089.3 31
90.0339 1545849.2 64
91.029 74270.9 3
91.0417 582250.2 24
92.0368 50458 2
96.0445 36912.8 1
103.0289 139572.7 5
108.0444 370503.4 15
118.0285 226220.2 9
118.04 723657.8 30
119.0478 629947.5 26
151.0376 286161.2 11
//
