ACCESSION: MSBNK-NaToxAq-NA002991
RECORD_TITLE: 5,7-Dihydroxy-4-phenylcoumarin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45% (nominal)
AC$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 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$SPLASH: splash10-0a4i-0290000000-22f92ec3a4fd5cf6f40b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0335 C7H5O+ 1 105.0335 -0.21
  111.0075 C5H3O3+ 1 111.0077 -1.19
  115.0542 C9H7+ 1 115.0542 -0.18
  141.0698 C11H9+ 1 141.0699 -0.58
  145.0649 C10H9O+ 1 145.0648 0.41
  149.0233 C8H5O3+ 1 149.0233 -0.04
  153.0183 C7H5O4+ 1 153.0182 0.29
  153.0702 C12H9+ 1 153.0699 2.24
  155.0857 C12H11+ 1 155.0855 0.92
  165.0698 C13H9+ 1 165.0699 -0.21
  169.065 C12H9O+ 1 169.0648 1.31
  171.0441 C11H7O2+ 1 171.0441 0.19
  181.0646 C13H9O+ 1 181.0648 -1.23
  183.0807 C13H11O+ 1 183.0804 1.22
  193.0649 C14H9O+ 1 193.0648 0.5
  199.0754 C13H11O2+ 1 199.0754 0.47
  211.0753 C14H11O2+ 1 211.0754 -0.5
  255.0652 C15H11O4+ 1 255.0652 -0.09
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  105.0335 6949.3 16
  111.0075 4002 9
  115.0542 947.7 2
  141.0698 4088 9
  145.0649 4029 9
  149.0233 4625.7 10
  153.0183 13938.2 32
  153.0702 2513.6 5
  155.0857 4396.7 10
  165.0698 19452.1 45
  169.065 3478.6 8
  171.0441 26700.9 63
  181.0646 2772.5 6
  183.0807 2683.4 6
  193.0649 10299.2 24
  199.0754 17383.6 41
  211.0753 22099.5 52
  255.0652 423221.4 999
//