ACCESSION: MSBNK-NaToxAq-NA002993
RECORD_TITLE: 5,7-Dihydroxy-4-phenylcoumarin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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 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$SPLASH: splash10-0a4i-0970000000-1861325ea8f384fe38f5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.997 C3HO2+ 1 68.9971 -1.81
  105.0334 C7H5O+ 1 105.0335 -0.86
  111.0076 C5H3O3+ 1 111.0077 -0.23
  115.054 C9H7+ 1 115.0542 -2.3
  129.0696 C10H9+ 1 129.0699 -1.9
  131.0855 C10H11+ 1 131.0855 0
  141.0697 C11H9+ 1 141.0699 -0.9
  145.0647 C10H9O+ 1 145.0648 -0.54
  149.0233 C8H5O3+ 1 149.0233 -0.14
  152.0616 C12H8+ 1 152.0621 -3.05
  153.0181 C7H5O4+ 1 153.0182 -1.01
  153.0697 C12H9+ 1 153.0699 -0.95
  155.0854 C12H11+ 1 155.0855 -0.85
  165.0698 C13H9+ 1 165.0699 -0.67
  169.0647 C12H9O+ 1 169.0648 -0.41
  171.0439 C11H7O2+ 1 171.0441 -0.79
  181.0646 C13H9O+ 1 181.0648 -1.15
  183.0802 C13H11O+ 1 183.0804 -1.12
  193.0647 C14H9O+ 1 193.0648 -0.53
  199.0752 C13H11O2+ 1 199.0754 -0.91
  211.0751 C14H11O2+ 1 211.0754 -1.08
  227.0699 C14H11O3+ 1 227.0703 -1.62
  255.065 C15H11O4+ 1 255.0652 -0.81
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  68.997 5921.7 37
  105.0334 13412 85
  111.0076 4215.8 26
  115.054 2169.9 13
  129.0696 2285.5 14
  131.0855 2842.3 18
  141.0697 8387.7 53
  145.0647 3446.3 21
  149.0233 7681.7 48
  152.0616 1155.3 7
  153.0181 21873.7 138
  153.0697 8720.1 55
  155.0854 7573.7 48
  165.0698 36292.2 230
  169.0647 5717.3 36
  171.0439 33949.8 215
  181.0646 6892.1 43
  183.0802 2839.1 18
  193.0647 10017.5 63
  199.0752 31213.1 198
  211.0751 17272.3 109
  227.0699 1195.5 7
  255.065 157455 999
//