ACCESSION: MSBNK-NaToxAq-NA002988
RECORD_TITLE: Fraxidin; LC-ESI-ITFT; MS2; CE: 55%; R=15000; [M+H]+
DATE: 2020.02.21
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 2344

CH$NAME: Fraxidin
CH$NAME: 8-hydroxy-6,7-dimethoxychromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₀O₅
CH$EXACT_MASS: 222.0528
CH$SMILES: COC1=C(OC)C(O)=C2OC(=O)C=CC2=C1
CH$IUPAC: InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)9(13)11(7)15-2/h3-5,13H,1-2H3
CH$LINK: CAS 525-21-3
CH$LINK: CHEBI 81120
CH$LINK: KEGG C17479
CH$LINK: PUBCHEM CID:3083616
CH$LINK: INCHIKEY QNFBKOHHLAWWTC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2340791
CH$LINK: COMPTOX DTXSID70200499

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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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 7.612 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 116.9858
MS$FOCUSED_ION: PRECURSOR_M/Z 223.0601
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$SPLASH: splash10-0c03-0960000000-2aa939ea386046b31bca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0492 C7H7O+ 1 107.0491 0.09
  134.0362 C8H6O2+ 1 134.0362 -0.55
  135.0441 C8H7O2+ 1 135.0441 0.24
  152.0464 C8H8O3+ 1 152.0468 -2.37
  162.0312 C9H6O3+ 1 162.0311 0.34
  163.039 C9H7O3+ 1 163.039 0.15
  167.07 C9H11O3+ 1 167.0703 -1.77
  178.026 C9H6O4+ 1 178.0261 -0.1
  179.0339 C9H7O4+ 1 179.0339 0.17
  180.0418 C9H8O4+ 1 180.0417 0.35
  190.026 C10H6O4+ 1 190.0261 -0.09
  191.0338 C10H7O4+ 1 191.0339 -0.56
  193.0132 C9H5O5+ 1 193.0131 0.05
  195.0653 C10H11O4+ 1 195.0652 0.48
  207.0288 C10H7O5+ 1 207.0288 -0.08
  208.0366 C10H8O5+ 1 208.0366 -0.08
  223.0601 C11H11O5+ 1 223.0601 0.02
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  107.0492 4041.8 19
  134.0362 9956.5 48
  135.0441 38348.5 186
  152.0464 2999.9 14
  162.0312 110819.4 539
  163.039 53191.5 259
  167.07 3979.9 19
  178.026 11683.8 56
  179.0339 44947.9 218
  180.0418 5972.6 29
  190.026 205124.5 999
  191.0338 1987.5 9
  193.0132 3943.1 19
  195.0653 5734.6 27
  207.0288 63261.1 308
  208.0366 145311.8 707
  223.0601 145402.4 708
//