ACCESSION: MSBNK-Env_Anal_Chem_U_Tuebingen-TUE00163
RECORD_TITLE: Benzotriazole; LC-ESI-QTOF; MS2; CE: 40.0V; [M+H]+
DATE: 2015.11.27
AUTHORS: Lege S, Zwiener C, Environmental Analytical Chemistry (EAC), University of Tuebingen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015, Environmental Analytical Chemistry (EAC), University of Tuebingen, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Benzotriazole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₅N₃
CH$EXACT_MASS: 119.04835
CH$SMILES: c1ccc2c(c1)[nH]nn2
CH$IUPAC: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
CH$LINK: INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6950
CH$LINK: COMPTOX DTXSID6020147
CH$LINK: PUBCHEM CID:7220

AC$INSTRUMENT: 6550 Q-TOF (Agilent Technologies)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0V
AC$MASS_SPECTROMETRY: RESOLUTION 12000 (m/z 120) - 26000 (m/z 1000)
AC$CHROMATOGRAPHY: COLUMN_NAME Flow injection
AC$CHROMATOGRAPHY: SOLVENT A AcN:H2O (50:50) + 0.1 % Acetic acid + 1mM Ammoniumacetate

MS$FOCUSED_ION: PRECURSOR_M/Z 120.05563
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50
MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5

PK$SPLASH: splash10-014r-9000000000-d9699dacd116634c4576
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  39.0217 27224 802
  40.0172 215 6
  42.0328 244 7
  50.0138 623 18
  51.0218 3935 116
  52.0173 1469 43
  63.0222 1481 44
  64.0169 474 14
  64.0298 954 28
  65.0379 33929 999
  66.0330 1706 50
  76.0168 236 7
  78.0336 202 6
  91.0407 314 9
  92.0485 611 18
  120.0542 205 6
//