ACCESSION: MSBNK-NaToxAq-NA002992
RECORD_TITLE: 5,7-Dihydroxy-4-phenylcoumarin; 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 2345

CH$NAME: 5,7-Dihydroxy-4-phenylcoumarin
CH$NAME: 5,7-dihydroxy-4-phenylchromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₀O₄
CH$EXACT_MASS: 254.0579
CH$SMILES: OC1=CC(O)=C2C(OC(=O)C=C2C2=CC=CC=C2)=C1
CH$IUPAC: InChI=1S/C15H10O4/c16-10-6-12(17)15-11(9-4-2-1-3-5-9)8-14(18)19-13(15)7-10/h1-8,16-17H
CH$LINK: CAS 7758-73-8
CH$LINK: LIPIDMAPS LMPK12100031
CH$LINK: PUBCHEM CID:5398649
CH$LINK: INCHIKEY HUQKUJNSVHEHIH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4541433
CH$LINK: COMPTOX DTXSID90228251

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 9.817 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 255.0652
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$SPLASH: splash10-0a4i-0590000000-f7de121f44b74e5e4ae3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.997 C3HO2+ 1 68.9971 -2.25
  105.0335 C7H5O+ 1 105.0335 -0.21
  111.0077 C5H3O3+ 1 111.0077 -0.16
  129.07 C10H9+ 1 129.0699 0.94
  131.0856 C10H11+ 1 131.0855 0.81
  141.0699 C11H9+ 1 141.0699 0.51
  145.0646 C10H9O+ 1 145.0648 -1.38
  149.0232 C8H5O3+ 1 149.0233 -0.75
  152.0617 C12H8+ 1 152.0621 -2.35
  153.0182 C7H5O4+ 1 153.0182 -0.31
  153.0699 C12H9+ 1 153.0699 0.05
  155.0855 C12H11+ 1 155.0855 -0.36
  165.0699 C13H9+ 1 165.0699 -0.03
  169.0649 C12H9O+ 1 169.0648 0.4
  171.044 C11H7O2+ 1 171.0441 -0.16
  181.0647 C13H9O+ 1 181.0648 -0.47
  183.0805 C13H11O+ 1 183.0804 0.47
  193.0647 C14H9O+ 1 193.0648 -0.45
  199.0753 C13H11O2+ 1 199.0754 -0.22
  211.0753 C14H11O2+ 1 211.0754 -0.42
  227.0701 C14H11O3+ 1 227.0703 -0.54
  255.0651 C15H11O4+ 1 255.0652 -0.39
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  68.997 3257.5 11
  105.0335 11634.5 40
  111.0077 4468.1 15
  129.07 1199.5 4
  131.0856 2532.7 8
  141.0699 6872.9 24
  145.0646 4027.7 14
  149.0232 5887.5 20
  152.0617 1368.8 4
  153.0182 19466.9 68
  153.0699 4837.6 17
  155.0855 6097.3 21
  165.0699 32825.1 115
  169.0649 4932.2 17
  171.044 31334.1 110
  181.0647 6067 21
  183.0805 1287.7 4
  193.0647 11443.5 40
  199.0753 28041.6 98
  211.0753 23608.9 83
  227.0701 1355.7 4
  255.0651 284130.6 999
//