ACCESSION: MSBNK-Eawag-EQ318407
RECORD_TITLE: 1H-Benzotriazole-5-carboxylic acid; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 3.7 min
AC$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: splash10-02u0-9100000000-481334331f8917b9d5d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
51.0229 C4H3+ 1 51.0229 0.26
52.0182 C3H2N+ 1 52.0182 0.09
52.0307 C4H4+ 1 52.0308 -0.03
53.0022 C3HO+ 1 53.0022 -0.21
53.0386 C4H5+ 1 53.0386 0.25
53.9975 C2NO+ 1 53.9974 0.55
54.0338 C3H4N+ 1 54.0338 0.08
54.0464 C4H6+ 1 54.0464 0.34
55.0179 C3H3O+ 1 55.0178 0.16
57.0334 C3H5O+ 1 57.0335 -1.77
61.0072 C5H+ 1 61.0073 -0.6
62.0151 C5H2+ 1 62.0151 -0.35
63.0229 C5H3+ 1 63.0229 -0.26
64.0182 C4H2N+ 1 64.0182 -0.24
64.0307 C5H4+ 1 64.0308 -0.34
65.0386 C5H5+ 1 65.0386 -0.25
66.0338 C4H4N+ 1 66.0338 -0.39
67.0178 C4H3O+ 1 67.0178 -0.32
67.029 C3H3N2+ 1 67.0291 -0.81
67.9893 C3O2+ 1 67.9893 -0.01
68.0131 C3H2NO+ 1 68.0131 -0.44
68.9971 C3HO2+ 1 68.9971 -0.23
76.0181 C5H2N+ 1 76.0182 -1.52
78.0338 C5H4N+ 1 78.0338 -0.58
79.0178 C5H3O+ 1 79.0178 -0.27
79.0416 C5H5N+ 1 79.0417 -0.51
80.0494 C5H6N+ 1 80.0495 -0.69
81.0335 C5H5O+ 1 81.0335 -0.26
82.0287 C4H4NO+ 1 82.0287 -0.25
89.026 C6H3N+ 1 89.026 -0.34
90.0338 C6H4N+ 1 90.0338 -0.06
91.0291 C5H3N2+ 1 91.0291 0.06
91.0416 C6H5N+ 1 91.0417 -0.45
92.0494 C6H6N+ 1 92.0495 -0.6
94.0287 C5H4NO+ 1 94.0287 -0.64
96.0443 C5H6NO+ 1 96.0444 -0.42
106.0287 C6H4NO+ 1 106.0287 -0.38
107.0366 C6H5NO+ 1 107.0366 0.33
108.0443 C6H6NO+ 1 108.0444 -0.46
118.0287 C7H4NO+ 1 118.0287 -0.59
118.0399 C6H4N3+ 1 118.04 -0.45
119.0478 C6H5N3+ 1 119.0478 0.1
120.0555 C6H6N3+ 1 120.0556 -0.78
124.0393 C6H6NO2+ 1 124.0393 -0.04
134.0349 C6H4N3O+ 1 134.0349 0.09
136.0393 C7H6NO2+ 1 136.0393 -0.4
136.0505 C6H6N3O+ 1 136.0505 -0.06
146.0347 C7H4N3O+ 1 146.0349 -1.01
146.0463 C6H4N5+ 1 146.0461 0.95
151.0376 C6H5N3O2+ 1 151.0376 -0.52
164.0454 C7H6N3O2+ 1 164.0455 -0.2
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
50.0151 731049.1 27
51.0229 1126079.8 41
52.0182 1321425.2 48
52.0307 88327.9 3
53.0022 1137015.2 42
53.0386 20553244 761
53.9975 197159.9 7
54.0338 1171253.8 43
54.0464 183060.3 6
55.0179 793991.4 29
57.0334 35625 1
61.0072 240739.9 8
62.0151 1356807.6 50
63.0229 26978712 999
64.0182 3278133 121
64.0307 1047194.6 38
65.0386 24245984 897
66.0338 496462.3 18
67.0178 257992 9
67.029 48824.3 1
67.9893 338156.6 12
68.0131 5020791 185
68.9971 172219.8 6
76.0181 385591.2 14
78.0338 1792860.4 66
79.0178 197785.3 7
79.0416 779483.2 28
80.0494 21700474 803
81.0335 10471277 387
82.0287 403386.7 14
89.026 193770.9 7
90.0338 9465319 350
91.0291 210165.3 7
91.0416 1604491 59
92.0494 790602.6 29
94.0287 60386.4 2
96.0443 808262.9 29
106.0287 865987.2 32
107.0366 327333.6 12
108.0443 7952591.5 294
118.0287 1207226.2 44
118.0399 8334363.5 308
119.0478 3950153.5 146
120.0555 440260.5 16
124.0393 461195.2 17
134.0349 76157.4 2
136.0393 52893.6 1
136.0505 231070.3 8
146.0347 65999.3 2
146.0463 148841.8 5
151.0376 1035157.9 38
164.0454 712307.8 26
//
