MassBank Record: ETS00103



 Dihydroxy-benzotriazole (TP7) (Tentative); LC-ESI-ITFT; MS2; 80-110; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ETS00103
RECORD_TITLE: Dihydroxy-benzotriazole (TP7) (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 TB, Schymanski E, Spahr S, Hollender J (2014) Environ. Sci. Technol, 48:4435-4443, DOI:10.1021/es405694z. Biotransformation of benzotriazoles, insights from transformation product identification and compound-specific isotope analysis.
COMMENT: CONFIDENCE Tentative identification: isomers possible (Level 3)
COMMENT: Source; 152m0447_MSMS.txt
COMMENT: Parent is benzotriazole, location of hydroxy groups cannot be defined clearly
COMMENT: Low intensity spectrum, most peaks likely noise.

CH$NAME: Dihydroxy-benzotriazole (TP7) (Tentative) CH$NAME: (1,4,5,6and/or7)-dihydroxy-benzotriazole CH$COMPOUND_CLASS: N/A; Biotransformation Product CH$FORMULA: C6H5N3O2 CH$EXACT_MASS: 151.0382 CH$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$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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, 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$CHROMATOGRAPHY: RETENTION_TIME 8.1 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 152.0447 MS$FOCUSED_ION: PRECURSOR_M/Z 152.0447 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: Manual Extraction
PK$SPLASH: splash10-014i-9100000000-4e2013ea004d733ec9ec PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 50.107 2177.8 105 53.0268 1734.3 84 56.077 1704.2 82 65.0599 7135.7 344 68.0123 20734.5 999 78.0331 6423.5 309 79.0537 2693.4 130 99.1511 2260.5 109 102.2041 2370.1 114 106.0649 4634.4 223 //