ACCESSION: MSBNK-Eawag-EQ318406
RECORD_TITLE: 1H-Benzotriazole-5-carboxylic acid; LC-ESI-QFT; MS2; CE: 90; 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 90 (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: splash10-00lr-9300000000-8b9683935a695120c706
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.23
51.0229 C4H3+ 1 51.0229 -0.52
52.0182 C3H2N+ 1 52.0182 -0.11
53.0386 C4H5+ 1 53.0386 0.25
53.9974 C2NO+ 1 53.9974 -0.19
54.0338 C3H4N+ 1 54.0338 0.27
55.0178 C3H3O+ 1 55.0178 -0.38
62.015 C5H2+ 1 62.0151 -1.64
63.0229 C5H3+ 1 63.0229 -0.1
64.0181 C4H2N+ 1 64.0182 -0.55
65.0386 C5H5+ 1 65.0386 -0.25
66.0338 C4H4N+ 1 66.0338 -0.24
67.0178 C4H3O+ 1 67.0178 0.13
68.0131 C3H2NO+ 1 68.0131 -0.44
68.0494 C4H6N+ 1 68.0495 -1.11
68.9971 C3HO2+ 1 68.9971 -0.23
78.0338 C5H4N+ 1 78.0338 -0.2
79.0179 C5H3O+ 1 79.0178 0.49
79.0417 C5H5N+ 1 79.0417 0.12
80.0494 C5H6N+ 1 80.0495 -0.69
81.0335 C5H5O+ 1 81.0335 -0.26
82.0287 C4H4NO+ 1 82.0287 -0.25
90.0339 C6H4N+ 1 90.0338 0.27
91.0179 C6H3O+ 1 91.0178 0.54
91.0416 C6H5N+ 1 91.0417 -0.23
92.0495 C6H6N+ 1 92.0495 -0.17
93.0335 C6H5O+ 1 93.0335 -0.12
94.0289 C5H4NO+ 1 94.0287 1.49
96.0443 C5H6NO+ 1 96.0444 -0.63
106.0287 C6H4NO+ 1 106.0287 0
107.0365 C6H5NO+ 1 107.0366 -0.52
108.0444 C6H6NO+ 1 108.0444 -0.28
109.0284 C6H5O2+ 1 109.0284 -0.33
118.0287 C7H4NO+ 1 118.0287 -0.26
118.0399 C6H4N3+ 1 118.04 -0.45
119.0128 C7H3O2+ 1 119.0128 0.71
119.0478 C6H5N3+ 1 119.0478 0.18
120.0556 C6H6N3+ 1 120.0556 -0.03
124.0393 C6H6NO2+ 1 124.0393 0.12
136.0393 C7H6NO2+ 1 136.0393 0.18
136.0505 C6H6N3O+ 1 136.0505 -0.28
146.0348 C7H4N3O+ 1 146.0349 -0.4
146.046 C6H4N5+ 1 146.0461 -0.63
151.0377 C6H5N3O2+ 1 151.0376 0.74
164.0454 C7H6N3O2+ 1 164.0455 -0.2
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
50.0151 429400.4 7
51.0229 381242.9 6
52.0182 700587.4 11
53.0386 15745304 267
53.9974 61485.5 1
54.0338 1026608.6 17
55.0178 516014.5 8
62.015 333211.2 5
63.0229 16107672 273
64.0181 603871.7 10
65.0386 38923616 660
66.0338 442521.8 7
67.0178 541076.8 9
68.0131 4590339 77
68.0494 379117.3 6
68.9971 69124.9 1
78.0338 2212349.5 37
79.0179 64217.6 1
79.0417 484402.8 8
80.0494 58896348 999
81.0335 11687315 198
82.0287 66498.7 1
90.0339 19646826 333
91.0179 165287.1 2
91.0416 967718.8 16
92.0495 3384388 57
93.0335 65657.4 1
94.0289 72430.8 1
96.0443 1360314.2 23
106.0287 3855732.5 65
107.0365 747277.9 12
108.0444 30094358 510
109.0284 295894.8 5
118.0287 4010483.2 68
118.0399 11972863 203
119.0128 340870.3 5
119.0478 1850561.9 31
120.0556 1815233.2 30
124.0393 2384202 40
136.0393 1421252.6 24
136.0505 387387.2 6
146.0348 678221.5 11
146.046 297096.9 5
151.0377 418589.3 7
164.0454 18735274 317
//
