ACCESSION: MSBNK-Eawag_Additional_Specs-ETS00110
RECORD_TITLE: 1H-Benzotriazole TP20 (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; 184m0345a_MSMS.txt

CH$NAME: 1H-Benzotriazole TP20 (Tentative)
CH$NAME: 1H-Benzotriazole Transformation Product 20 (TP20)
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₆H₅N₃O₄
CH$EXACT_MASS: 183.0280
CH$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 14.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 184.0345
MS$FOCUSED_ION: PRECURSOR_M/Z 184.0345
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Manual Extraction

PK$SPLASH: splash10-014i-9000000000-82eea9dcfc024ec9034b
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  53.1045 1957.8 15
  54.033 57291.6 450
  55.0171 14250.8 112
  59.0546 1974.7 15
  64.0173 39939.3 313
  65.0598 4427.8 35
  66.033 77007.3 604
  67.0171 37604.8 295
  68.0123 25516.2 200
  68.9963 127280.2 999
  69.9916 4260.3 33
  80.0123 18601.6 146
  82.0278 4941.9 39
  84.0586 1975.5 16
  92.0124 39164.2 307
  92.9962 5271.3 41
  95.012 6667.4 52
  98.0228 6283.8 49
  110.0232 8117 64
  120.0078 4172.5 33
//