ACCESSION: MSBNK-Eawag_Additional_Specs-ETS00116
RECORD_TITLE: 1-Methoxymethylbenzotriazole; 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 Reference Standard (Level 1)
COMMENT: Source; 1MeOMeBT_MSMS.txt

CH$NAME: 1-Methoxymethylbenzotriazole
CH$NAME: 1-Methoxymethyl-1H-benzotriazole
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₈H₉N₃O
CH$EXACT_MASS: 163.1766
CH$SMILES: n1nn(c2ccccc12)COC
CH$IUPAC: InChI=1S/C8H9N3O/c1-12-6-11-8-5-3-2-4-7(8)9-10-11/h2-5H,6H2,1H3
CH$LINK: INCHIKEY QEIXBXXKTUNWDK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 472332
CH$LINK: COMPTOX DTXSID10337399
CH$LINK: PUBCHEM CID:542390

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 21.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 164.1839
MS$FOCUSED_ION: PRECURSOR_M/Z 164.1839
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Manual Extraction

PK$SPLASH: splash10-0560-6900000000-4f44a16e9a39e253be95
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  53.0377 551996.9 237
  65.0375 123377 53
  65.0594 139898.5 60
  77.0378 959975 413
  78.0455 207256.4 89
  79.0534 697642.3 300
  91.041 373074.8 160
  93.056 94755.2 41
  95.0482 155610.5 67
  104.0486 279105.4 120
  105.0439 864144.3 372
  106.0644 760186.6 327
  120.0438 318467.3 137
  134.0705 2322346 999
//