ACCESSION: MSBNK-Eawag-EQ318405
RECORD_TITLE: 1H-Benzotriazole-5-carboxylic acid; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 3.7 min
AC$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: splash10-090r-9800000000-fffc7bb3fe040fe02be5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.0229 C4H3+ 1 51.0229 0.07
52.0181 C3H2N+ 1 52.0182 -2.22
53.0386 C4H5+ 1 53.0386 0.44
54.0338 C3H4N+ 1 54.0338 0.27
55.0178 C3H3O+ 1 55.0178 -0.75
57.0335 C3H5O+ 1 57.0335 -0.2
62.015 C5H2+ 1 62.0151 -1.96
63.0229 C5H3+ 1 63.0229 -0.1
64.0182 C4H2N+ 1 64.0182 0.38
65.0386 C5H5+ 1 65.0386 -0.1
66.0338 C4H4N+ 1 66.0338 -0.24
67.0178 C4H3O+ 1 67.0178 0.13
68.0131 C3H2NO+ 1 68.0131 -0.3
68.0495 C4H6N+ 1 68.0495 -0.23
78.0338 C5H4N+ 1 78.0338 -0.33
79.0417 C5H5N+ 1 79.0417 -0.01
80.0494 C5H6N+ 1 80.0495 -0.57
81.0335 C5H5O+ 1 81.0335 -0.14
90.0339 C6H4N+ 1 90.0338 0.38
91.0415 C6H5N+ 1 91.0417 -1.54
92.0495 C6H6N+ 1 92.0495 0.05
93.0334 C6H5O+ 1 93.0335 -1.09
94.0288 C5H4NO+ 1 94.0287 0.74
96.0443 C5H6NO+ 1 96.0444 -0.42
106.0288 C6H4NO+ 1 106.0287 0.28
107.0366 C6H5NO+ 1 107.0366 0.23
108.0444 C6H6NO+ 1 108.0444 -0.28
109.0284 C6H5O2+ 1 109.0284 -0.33
118.0287 C7H4NO+ 1 118.0287 0
118.0399 C6H4N3+ 1 118.04 -0.28
119.0128 C7H3O2+ 1 119.0128 0.29
119.0477 C6H5N3+ 1 119.0478 -0.49
120.0556 C6H6N3+ 1 120.0556 0.14
124.0393 C6H6NO2+ 1 124.0393 0.28
134.0238 C7H4NO2+ 1 134.0237 0.79
136.0393 C7H6NO2+ 1 136.0393 0.18
136.0503 C6H6N3O+ 1 136.0505 -1.75
146.0349 C7H4N3O+ 1 146.0349 0.15
146.0458 C6H4N5+ 1 146.0461 -2
151.0378 C6H5N3O2+ 1 151.0376 0.94
164.0454 C7H6N3O2+ 1 164.0455 -0.2
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
50.0151 253861.4 3
51.0229 233915 3
52.0181 471065.4 6
53.0386 9253133 125
54.0338 871676.6 11
55.0178 300925.4 4
57.0335 74685.4 1
62.015 98421.2 1
63.0229 8400000 114
64.0182 198224.9 2
65.0386 38450888 522
66.0338 343195.2 4
67.0178 558395.2 7
68.0131 3638313 49
68.0495 525087.4 7
78.0338 1387112.9 18
79.0417 239434.1 3
80.0494 67875696 922
81.0335 7463377 101
90.0339 20673260 280
91.0415 325459 4
92.0495 5575797 75
93.0334 160270.8 2
94.0288 90078.3 1
96.0443 1100196.5 14
106.0288 5448445 74
107.0366 1076567.1 14
108.0444 48199168 655
109.0284 503393.5 6
118.0287 5390700.5 73
118.0399 10579204 143
119.0128 341816.3 4
119.0477 598417 8
120.0556 2901261.5 39
124.0393 3851887.8 52
134.0238 165025.7 2
136.0393 4156478.2 56
136.0503 480533.1 6
146.0349 1061815.6 14
146.0458 283253.5 3
151.0378 183046.1 2
164.0454 73502536 999
//
