ACCESSION: MSBNK-NaToxAq-NA002986
RECORD_TITLE: Fraxidin; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45% (nominal)
AC$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$SPLASH: splash10-00di-0490000000-da04d8f1e1ff6e761f91
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.049 C7H7O+ 1 107.0491 -1.26
  134.0359 C8H6O2+ 1 134.0362 -2.26
  135.0441 C8H7O2+ 1 135.0441 0.02
  162.0312 C9H6O3+ 1 162.0311 0.06
  163.039 C9H7O3+ 1 163.039 0.05
  167.0698 C9H11O3+ 1 167.0703 -2.6
  178.026 C9H6O4+ 1 178.0261 -0.53
  179.0339 C9H7O4+ 1 179.0339 0
  180.041 C9H8O4+ 1 180.0417 -3.81
  190.026 C10H6O4+ 1 190.0261 -0.33
  191.034 C10H7O4+ 1 191.0339 0.48
  193.014 C9H5O5+ 1 193.0131 4.16
  195.0651 C10H11O4+ 1 195.0652 -0.61
  207.0287 C10H7O5+ 1 207.0288 -0.52
  208.0366 C10H8O5+ 1 208.0366 -0.22
  223.06 C11H11O5+ 1 223.0601 -0.25
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  107.049 2964.1 6
  134.0359 2242.2 4
  135.0441 17878.9 36
  162.0312 33406.2 68
  163.039 63958.4 130
  167.0698 2752.4 5
  178.026 4117.5 8
  179.0339 21430.5 43
  180.041 2085.4 4
  190.026 170044.4 347
  191.034 3853.7 7
  193.014 1135.5 2
  195.0651 14839 30
  207.0287 33525.1 68
  208.0366 221396 452
  223.06 488408.9 999
//