ACCESSION: MSBNK-Eawag_Additional_Specs-ETS00102
RECORD_TITLE: Methyl-hydroxy-benzotriazole (TP6) (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; 150m0655b_MSMS.txt
COMMENT: Parent compound benzotriazole; all isomers with substituents on C6 ring equally likely

CH$NAME: Methyl-hydroxy-benzotriazole (TP6) (Tentative)
CH$NAME: (4,5,6or7)-hydroxy-(4,5,6or7)-methyl benzotriazole
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₇H₇N₃O
CH$EXACT_MASS: 149.0589
CH$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 20.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 150.0655
MS$FOCUSED_ION: PRECURSOR_M/Z 150.0655
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Manual Extraction

PK$SPLASH: splash10-0pbj-8900000000-c39c9f1b0b0db793ddc3
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  51.0221 2307.1 20
  52.0299 13734.9 121
  53.038 3484.4 31
  54.033 12397.5 109
  63.0221 14716.3 130
  63.841 2214.1 19
  65.0378 33256.8 293
  65.0604 3235.7 28
  66.033 4303.5 38
  67.0533 13098.4 115
  77.038 3385.3 30
  78.033 6541.6 58
  79.0409 28335.8 249
  80.0246 4647 41
  82.0282 5015.2 44
  90.0333 5127.6 45
  92.0487 7142.6 63
  93.0572 3249.7 29
  94.0281 9304.3 82
  95.0484 113507.7 999
  106.0276 3035.9 27
  107.0359 60541.7 533
  107.0471 67177.6 591
  111.0302 4421.5 39
  122.0595 22159.3 195
  135.0421 101900.4 897
  150.0656 51522.8 453
//