ACCESSION: MSBNK-Eawag-EQ318458
RECORD_TITLE: 1H-Benzotriazole-5-carboxylic acid; LC-ESI-QFT; MS2; CE: 150; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE
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 3.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 162.0307
MS$FOCUSED_ION: PRECURSOR_M/Z 162.0309
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$SPLASH: splash10-0udi-9000000000-f6d88fb3fefbe9b24caa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -0.65
  61.0084 C5H- 1 61.0084 -0.06
  62.0037 C4N- 1 62.0036 1.41
  63.0241 C5H3- 1 63.024 0.74
  64.0193 C4H2N- 1 64.0193 0.27
  65.0034 C4HO- 1 65.0033 1.1
  65.0146 C3HN2- 1 65.0145 1.05
  65.9986 C3NO- 1 65.9985 1.25
  88.0193 C6H2N- 1 88.0193 -0.14
  89.0034 C6HO- 1 89.0033 0.92
  90.0349 C6H4N- 1 90.0349 -0.25
  91.0303 C5H3N2- 1 91.0302 1.08
  118.0412 C6H4N3- 1 118.0411 0.84
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  50.0036 21043158 999
  61.0084 48049.6 2
  62.0037 36277 1
  63.0241 72362.7 3
  64.0193 1775508.9 84
  65.0034 140819.3 6
  65.0146 42474.9 2
  65.9986 66250.9 3
  88.0193 248802.2 11
  89.0034 62545.2 2
  90.0349 4371728.5 207
  91.0303 38649.9 1
  118.0412 1235166.2 58
//