ACCESSION: MSBNK-NaToxAq-NA002987
RECORD_TITLE: Fraxidin; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50% (nominal)
AC$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$SPLASH: splash10-05fu-0790000000-82669fc1a248964c7310
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0492 C7H7O+ 1 107.0491 0.38
  134.0363 C8H6O2+ 1 134.0362 0.24
  135.0441 C8H7O2+ 1 135.0441 0.13
  152.0466 C8H8O3+ 1 152.0468 -1.46
  162.0312 C9H6O3+ 1 162.0311 0.43
  163.039 C9H7O3+ 1 163.039 0.24
  167.0703 C9H11O3+ 1 167.0703 0.42
  178.0261 C9H6O4+ 1 178.0261 0.07
  179.0339 C9H7O4+ 1 179.0339 0.17
  180.0418 C9H8O4+ 1 180.0417 0.43
  190.0261 C10H6O4+ 1 190.0261 -0.01
  191.0336 C10H7O4+ 1 191.0339 -1.28
  193.0133 C9H5O5+ 1 193.0131 0.53
  195.0651 C10H11O4+ 1 195.0652 -0.61
  207.0288 C10H7O5+ 1 207.0288 0
  208.0366 C10H8O5+ 1 208.0366 0.07
  223.0601 C11H11O5+ 1 223.0601 0.02
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  107.0492 2410.1 8
  134.0363 5108 18
  135.0441 27940.2 100
  152.0466 1158.3 4
  162.0312 68045.5 245
  163.039 63056.9 227
  167.0703 4870.2 17
  178.0261 8940 32
  179.0339 33499.2 120
  180.0418 3768.2 13
  190.0261 204571.6 737
  191.0336 3190.2 11
  193.0133 1446.7 5
  195.0651 10246.4 36
  207.0288 48779.1 175
  208.0366 186121.9 670
  223.0601 277112.5 999
//