MassBank Record: ETS00114

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Benzotriazolyl-3-propanoic acid (TP23) (Tentative); LC-ESI-ITFT; MS2; 80-110; R=7500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: ETS00114
RECORD_TITLE: Benzotriazolyl-3-propanoic acid (TP23) (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: isomers possible (Level 3)
COMMENT: Location of propanoic acid substituent on benzotriazole unclear.
COMMENT: Source; 192m0757c_MSMS.txt

CH$NAME: Benzotriazolyl-3-propanoic acid (TP23) (Tentative)
CH$NAME: 1H-Benzotriazole Transformation Product 23
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C9H9N3O2
CH$EXACT_MASS: 191.06950000000000500222085975110530853271484375
CH$SMILES: N/A
CH$IUPAC: N/A
SP$SAMPLE: COMMENT 1H-BT samples collected from Duebendorf (GAZ:00113795), 4Me- and 5-Me-BT samples from Regensdorf (GAZ:00064414)
SP$SAMPLE: LOCATION GAZ:00064414; GAZ:00113795

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$MASS_SPECTROMETRY: COLLISION_ENERGY scaled 80 (m/z=200) to 110 (m/z=120)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3x150mm, Waters
AC$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 22.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 192.0757
MS$FOCUSED_ION: PRECURSOR_M/Z 192.0757
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Manual Extraction

PK$SPLASH: splash10-00di-1900000000-727d8512a66716c038c8
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  50.0592 1810.9 7
  52.0156 1754 7
  55.017 23640.1 94
  65.0379 4988.8 20
  65.0593 3364.4 13
  73.0275 8863.1 35
  92.0486 2710.6 11
  108.1702 2092.1 8
  109.9748 1743.2 7
  120.055 251039 999
//