ACCESSION: MSBNK-Eawag-EQ318404
RECORD_TITLE: 1H-Benzotriazole-5-carboxylic acid; LC-ESI-QFT; MS2; CE: 60; 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 60 (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-3900000000-938811b1cd46ca685c1c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0181 C3H2N+ 1 52.0182 -0.87
53.0386 C4H5+ 1 53.0386 0.06
63.0229 C5H3+ 1 63.0229 -0.74
65.0386 C5H5+ 1 65.0386 -0.25
66.0338 C4H4N+ 1 66.0338 -0.08
67.0178 C4H3O+ 1 67.0178 -0.76
68.0131 C3H2NO+ 1 68.0131 -0.44
68.0494 C4H6N+ 1 68.0495 -0.38
78.0337 C5H4N+ 1 78.0338 -0.97
80.0494 C5H6N+ 1 80.0495 -0.69
81.0335 C5H5O+ 1 81.0335 -0.26
90.0338 C6H4N+ 1 90.0338 0.16
92.0495 C6H6N+ 1 92.0495 -0.17
96.0443 C5H6NO+ 1 96.0444 -0.73
106.0287 C6H4NO+ 1 106.0287 0
107.0367 C6H5NO+ 1 107.0366 0.89
108.0443 C6H6NO+ 1 108.0444 -0.56
109.0285 C6H5O2+ 1 109.0284 0.5
118.0287 C7H4NO+ 1 118.0287 -0.34
118.0399 C6H4N3+ 1 118.04 -0.45
119.0127 C7H3O2+ 1 119.0128 -0.05
119.0475 C6H5N3+ 1 119.0478 -2.17
120.0556 C6H6N3+ 1 120.0556 0.05
124.0393 C6H6NO2+ 1 124.0393 0.12
136.0393 C7H6NO2+ 1 136.0393 0.18
146.0349 C7H4N3O+ 1 146.0349 0.35
164.0454 C7H6N3O2+ 1 164.0455 -0.57
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
52.0181 240936.8 1
53.0386 3330560.5 16
63.0229 2074613.5 10
65.0386 23262288 116
66.0338 234449.2 1
67.0178 291516.5 1
68.0131 1631177.8 8
68.0494 551854.8 2
78.0337 482899.8 2
80.0494 46547836 232
81.0335 3020899 15
90.0338 10707320 53
92.0495 5755560 28
96.0443 460061.6 2
106.0287 4259626.5 21
107.0367 497470.5 2
108.0443 47576052 237
109.0285 380658.9 1
118.0287 4354116 21
118.0399 6806599 34
119.0127 238312.2 1
119.0475 227458.6 1
120.0556 3143291.5 15
124.0393 3124379.8 15
136.0393 5840019.5 29
146.0349 1140483.4 5
164.0454 199967792 999
//
