ACCESSION: MSBNK-Eawag_Additional_Specs-ETS00109
RECORD_TITLE: 1H-Benzotriazole TP19 (Tentative); 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 Tentative identification: molecular formula only (Level 4)
COMMENT: Source; 178m0605b_MSMS.txt

CH$NAME: 1H-Benzotriazole TP19 (Tentative)
CH$NAME: 1H-Benzotriazole Transformation Product 19 (TP19)
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₈H₇N₃O₂
CH$EXACT_MASS: 177.0538
CH$SMILES: N/A
CH$IUPAC: N/A
SP$SAMPLE: LOCATION GAZ:00064414; GAZ:00113795
SP$SAMPLE: COMMENT 1H-BT samples collected from Duebendorf (GAZ:00113795), 4Me- and 5-Me-BT samples from Regensdorf (GAZ:00064414)

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

MS$FOCUSED_ION: BASE_PEAK 178.0605
MS$FOCUSED_ION: PRECURSOR_M/Z 178.0605
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Manual Extraction

PK$SPLASH: splash10-0ke9-9700000000-65a58e4b056873135473
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  50.0142 4861.2 10
  51.0221 20812.2 42
  53.0378 266057.7 540
  55.017 14588 30
  65.0376 3851.7 8
  65.0596 4066.8 8
  68.9965 3696.3 8
  77.0307 3659.9 7
  77.0379 491805 999
  78.0331 36081.5 73
  81.0328 55609.6 113
  88.0208 18483.4 38
  94.0406 3122.7 6
  95.0485 87753.8 178
  96.0437 8342 17
  104.0489 30499.3 62
  105.0442 471873.1 959
  106.0416 2869.6 6
  120.0552 48821.4 99
  132.0552 334626.7 680
//