ACCESSION: MSBNK-Eawag_Additional_Specs-ETS00113
RECORD_TITLE: Benzotriazolyl-3-propanoic acid (TP22) (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: Source; 192m0757b_MSMS.txt
COMMENT: Location of propanoic acid substituent on benzotriazole unclear.

CH$NAME: Benzotriazolyl-3-propanoic acid (TP22) (Tentative)
CH$NAME: 1H-Benzotriazole Transformation Product 22
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₉H₉N₃O₂
CH$EXACT_MASS: 191.0695
CH$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 19.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

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

PK$SPLASH: splash10-00di-2900000000-b791bdd037fcba72ff38
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  55.017 2233 9
  60.0438 2043.1 8
  65.0377 23977.7 95
  65.0599 3612.7 14
  67.1213 3022.7 12
  70.0434 2269.1 9
  73.0275 12178.9 48
  77.0378 3139.9 12
  91.0534 3123.5 12
  92.0487 32738.3 130
  101.919 1926.6 8
  105.0691 3972.5 16
  119.047 2017.9 8
  120.055 251227.6 999
  150.0906 3991.5 16
  176.0877 1976.9 8
  192.0768 3054.8 12
  192.1011 4791.2 19
//