ACCESSION: MSBNK-Eawag_Additional_Specs-ETS00121
RECORD_TITLE: Benzotriazole-5-carboxylic acid; LC-ESI-ITFT; MS2; 80-110; R=7500; [M+H]+
DATE: 2016.02.03 (Created 2014.06.25)
AUTHORS: Huntscha S, Schymanski E, Hofstetter TB, Spahr S, Hollender J, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Eawag, Duebendorf, Switzerland
PUBLICATION: Huntscha, S.; Hofstetter, T. B.; Schymanski, E. L.; Spahr, S.; Hollender, J. Biotransformation of Benzotriazoles: Insights from Transformation Product Identification and Compound-Specific Isotope Analysis. Environmental Science & Technology 2014, 48 (8), 4435–43. DOI:10.1021/es405694z
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Source; 5COOHBT_MSMS.txt

CH$NAME: Benzotriazole-5-carboxylic acid
CH$NAME: 1H-Benzotriazole-5-carboxylic acid
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₇H₅N₃O₂
CH$EXACT_MASS: 163.0382
CH$SMILES: C1=CC2=C(C=C1C(=O)O)N=NN2
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: INCHIKEY GUOVBFFLXKJFEE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 65749
CH$LINK: COMPTOX DTXSID10881049
CH$LINK: PUBCHEM CID:72917

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY scaled 80 (m/z=200) to 110 (m/z=120)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-8 min, 5/95 at 18-21 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 164.0455
MS$FOCUSED_ION: PRECURSOR_M/Z 164.0455
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Manual Extraction

PK$SPLASH: splash10-05o0-9500000000-05043f0041a393c6e4d3
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  53.0377 174120.3 51
  63.0221 759693.3 223
  65.0377 1299069 381
  68.0123 207241.3 61
  78.0329 88778.7 26
  80.0487 3410228 999
  81.0327 451222.9 132
  90.033 1223711 358
  91.0408 41546.1 12
  92.0486 303483.6 89
  96.0438 42021.9 12
  106.028 298076.2 87
  107.0354 66357.9 19
  108.0436 2503491 733
  118.028 411839.8 121
  118.0393 901877.7 264
  119.0473 38886.8 11
  120.055 206651.1 61
  124.0386 73345.8 21
  136.0387 177819.3 52
//