ACCESSION: MSBNK-Eawag_Additional_Specs-ETS00101
RECORD_TITLE: Methyl-hydroxy-benzotriazole (TP5) (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; 150m0655a_MSMS.txt
COMMENT: Parent compound benzotriazole; all isomers with substituents on C6 ring equally likely

CH$NAME: Methyl-hydroxy-benzotriazole (TP5) (Tentative)
CH$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 20.6 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$SPLASH: splash10-0k9i-8900000000-59354c8cae46aa48f26f
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  50.0143 10588.7 37
  51.022 10442.4 37
  52.0299 30633.2 108
  54.033 38290.9 135
  55.017 4804.9 17
  63.0221 31581.9 112
  65.0377 42327.5 149
  66.033 66734.2 236
  67.0534 15274.7 54
  77.0378 8145.3 29
  78.033 47728.8 169
  79.0408 81428.1 288
  81.0326 9264.2 33
  82.028 4928.2 17
  90.0331 16183.6 57
  92.0488 23121.9 82
  93.0202 6932.9 24
  93.0564 7942.1 28
  94.028 95551.9 337
  94.0645 10140.7 36
  95.0359 16961.5 60
  95.0484 32248.8 114
  105.0443 5087.8 18
  106.028 4607.6 16
  107.0359 213132 753
  108.0434 5563.4 20
  111.0308 15532.9 55
  125.0462 5699.8 20
  135.0421 282878.9 999
  150.0656 111357.3 393
//