ACCESSION: MSBNK-Eawag-EQ318403
RECORD_TITLE: 1H-Benzotriazole-5-carboxylic acid; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-03di-0900000000-5f1f42a0d7d4f1677d97
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.26
  65.0386 C5H5+ 1 65.0386 -0.25
  80.0494 C5H6N+ 1 80.0495 -0.57
  81.0335 C5H5O+ 1 81.0335 0.23
  90.0339 C6H4N+ 1 90.0338 0.27
  92.0495 C6H6N+ 1 92.0495 0.16
  106.0288 C6H4NO+ 1 106.0287 0.28
  108.0444 C6H6NO+ 1 108.0444 -0.28
  118.0288 C7H4NO+ 1 118.0287 0.08
  118.04 C6H4N3+ 1 118.04 -0.11
  120.0556 C6H6N3+ 1 120.0556 0.22
  124.0393 C6H6NO2+ 1 124.0393 -0.2
  136.0394 C7H6NO2+ 1 136.0393 0.48
  146.0351 C7H4N3O+ 1 146.0349 1.59
  164.0454 C7H6N3O2+ 1 164.0455 -0.57
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  53.0385 512712.2 1
  65.0386 5660005.5 16
  80.0494 12464214 35
  81.0335 447746.9 1
  90.0339 2478143.5 7
  92.0495 1976716.2 5
  106.0288 1185536.5 3
  108.0444 20240134 58
  118.0288 1557803.5 4
  118.04 1787844.4 5
  120.0556 1440427 4
  124.0393 894298.1 2
  136.0394 3665690 10
  146.0351 358177.3 1
  164.0454 348042656 999
//