ACCESSION: MSBNK-Eawag-EQ318408
RECORD_TITLE: 1H-Benzotriazole-5-carboxylic acid; LC-ESI-QFT; MS2; CE: 150; 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 150 (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-da6a8728ed31ae9628e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.37
51.023 C4H3+ 1 51.0229 0.46
52.0182 C3H2N+ 1 52.0182 0.47
52.0307 C4H4+ 1 52.0308 -0.03
53.0022 C3HO+ 1 53.0022 0.17
53.0386 C4H5+ 1 53.0386 0.44
53.9975 C2NO+ 1 53.9974 0.37
54.0338 C3H4N+ 1 54.0338 0.27
54.0464 C4H6+ 1 54.0464 -0.58
55.0178 C3H3O+ 1 55.0178 -0.02
61.0073 C5H+ 1 61.0073 0.39
62.0151 C5H2+ 1 62.0151 -0.02
63.0229 C5H3+ 1 63.0229 0.06
64.0182 C4H2N+ 1 64.0182 -0.09
64.0307 C5H4+ 1 64.0308 -0.02
65.026 C4H3N+ 1 65.026 -0.47
65.0386 C5H5+ 1 65.0386 -0.1
66.0338 C4H4N+ 1 66.0338 0.07
67.0179 C4H3O+ 1 67.0178 0.58
67.029 C3H3N2+ 1 67.0291 -0.37
67.9893 C3O2+ 1 67.9893 -0.01
68.0131 C3H2NO+ 1 68.0131 0
68.9971 C3HO2+ 1 68.9971 -0.08
74.015 C6H2+ 1 74.0151 -1.1
75.0103 C5HN+ 1 75.0104 -0.14
76.0181 C5H2N+ 1 76.0182 -0.73
78.0338 C5H4N+ 1 78.0338 -0.2
79.0178 C5H3O+ 1 79.0178 0.11
79.0417 C5H5N+ 1 79.0417 -0.01
80.0494 C5H6N+ 1 80.0495 -0.44
81.0335 C5H5O+ 1 81.0335 -0.14
82.0287 C4H4NO+ 1 82.0287 0
89.0259 C6H3N+ 1 89.026 -0.79
90.0339 C6H4N+ 1 90.0338 0.38
91.0291 C5H3N2+ 1 91.0291 0.06
91.0417 C6H5N+ 1 91.0417 0.21
92.0369 C5H4N2+ 1 92.0369 -0.43
92.0495 C6H6N+ 1 92.0495 0.05
96.0444 C5H6NO+ 1 96.0444 0.41
103.0291 C6H3N2+ 1 103.0291 -0.04
106.0287 C6H4NO+ 1 106.0287 -0.66
107.0366 C6H5NO+ 1 107.0366 0.04
108.0444 C6H6NO+ 1 108.0444 -0.09
118.0287 C7H4NO+ 1 118.0287 -0.09
118.04 C6H4N3+ 1 118.04 -0.11
119.0478 C6H5N3+ 1 119.0478 0.18
124.0393 C6H6NO2+ 1 124.0393 0.04
134.035 C6H4N3O+ 1 134.0349 0.54
136.0505 C6H6N3O+ 1 136.0505 -0.43
151.0377 C6H5N3O2+ 1 151.0376 0.15
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
50.0151 1259863.2 47
51.023 2412344 90
52.0182 2929072.8 110
52.0307 323492.6 12
53.0022 1840743.5 69
53.0386 14113387 530
53.9975 412553.6 15
54.0338 1219376.2 45
54.0464 276389.4 10
55.0178 986171.8 37
61.0073 555956.2 20
62.0151 3339868 125
63.0229 26600670 999
64.0182 5562149 208
64.0307 1797722 67
65.026 1376606.4 51
65.0386 11117480 417
66.0338 323137.5 12
67.0179 63167.5 2
67.029 77896.9 2
67.9893 322260 12
68.0131 3292913.2 123
68.9971 340781.4 12
74.015 63773.7 2
75.0103 83375.5 3
76.0181 912823.2 34
78.0338 1115326.8 41
79.0178 178481.6 6
79.0417 442292.5 16
80.0494 6625327.5 248
81.0335 4934201.5 185
82.0287 359101.1 13
89.0259 516844.7 19
90.0339 3161806.8 118
91.0291 262165.3 9
91.0417 1503926 56
92.0369 153216.1 5
92.0495 49000.8 1
96.0444 242346.2 9
103.0291 43618.8 1
106.0287 158403.2 5
107.0366 62220.7 2
108.0444 2074696.8 77
118.0287 639392.9 24
118.04 3043930.8 114
119.0478 2239908 84
124.0393 79789.1 2
134.035 69824.4 2
136.0505 40560.2 1
151.0377 822374.6 30
//
