ACCESSION: MSBNK-NaToxAq-NA003630
RECORD_TITLE: Primin; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2020.02.22
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2313

CH$NAME: Primin
CH$NAME: 2-methoxy-6-pentylcyclohexa-2,5-diene-1,4-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₆O₃
CH$EXACT_MASS: 208.1099
CH$SMILES: CCCCCC1=CC(=O)C=C(C1=O)OC
CH$IUPAC: InChI=1S/C12H16O3/c1-3-4-5-6-9-7-10(13)8-11(15-2)12(9)14/h7-8H,3-6H2,1-2H3
CH$LINK: CAS 15121-94-5
CH$LINK: CHEBI 8413
CH$LINK: KEGG C10390
CH$LINK: PUBCHEM CID:84800
CH$LINK: INCHIKEY WLWIMKWZMGJRBS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 76498
CH$LINK: COMPTOX DTXSID20164734

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.175 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 116.9859
MS$FOCUSED_ION: PRECURSOR_M/Z 209.1172
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.14.1

PK$SPLASH: splash10-01t9-3900000000-22ff56ef1b91d6b006f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.24
  68.9972 C3HO2+ 1 68.9971 1.12
  77.0386 C6H5+ 1 77.0386 0.12
  79.0542 C6H7+ 1 79.0542 -0.25
  107.0489 C7H7O+ 1 107.0491 -1.99
  110.0362 C6H6O2+ 1 110.0362 0.04
  125.0598 C7H9O2+ 1 125.0597 0.45
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  67.0542 1350.8 190
  68.9972 1714 242
  77.0386 1356.9 191
  79.0542 1624.4 229
  107.0489 2788.6 394
  110.0362 7023.5 992
  125.0598 7066 999
//