ACCESSION: MSBNK-Eawag_Additional_Specs-ETS00120
RECORD_TITLE: 5,6-Dimethylbenzotriazole; 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; 56diMeBT_MSMS.txt

CH$NAME: 5,6-Dimethylbenzotriazole
CH$NAME: 5,6-Dimethyl-1H-benzotriazole
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₈H₉N₃
CH$EXACT_MASS: 147.07965
CH$SMILES: CC1=CC2=C(C=C1C)N=NN2
CH$IUPAC: InChI=1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11)
CH$LINK: INCHIKEY MVPKIPGHRNIOPT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 70242
CH$LINK: COMPTOX DTXSID70881186
CH$LINK: PUBCHEM CID:77849

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 23.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 148.0865
MS$FOCUSED_ION: PRECURSOR_M/Z 148.0865
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Manual Extraction

PK$SPLASH: splash10-0f6y-9700000000-8ea7b2a739a4199385c8
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  53.0378 6053408 278
  65.0378 1657731 76
  77.0378 11050132 508
  78.0456 1146484 53
  80.0487 2706192 124
  81.0327 1172677 54
  91.0536 21739368 999
  92.0487 1343300 62
  93.0566 4069444 187
  93.0692 11636571 535
  94.0644 1761477 81
  95.0484 1890783 87
  103.0536 6337539 291
  104.0488 5544936 255
  105.0441 7897264 363
  105.0566 5477499 252
  118.0646 2932144 135
  119.0723 2995824 138
  120.0802 4595562 211
  148.0865 16901906 777
//