ACCESSION: MSBNK-NaToxAq-NA003738
RECORD_TITLE: 5,7-Dihydroxy-4-phenylcoumarin; LC-ESI-ITFT; MS2; CE: 105%; R=15000; [M+H]+
DATE: 2020.02.22
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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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 9.862 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$SPLASH: splash10-0uxr-1900000000-7653913930c4c629842e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.61
  68.9971 C3HO2+ 1 68.9971 0.02
  77.0386 C6H5+ 1 77.0386 0.51
  91.0543 C7H7+ 1 91.0542 0.3
  103.0543 C8H7+ 1 103.0542 0.26
  105.0334 C7H5O+ 1 105.0335 -0.45
  115.0542 C9H7+ 1 115.0542 -0.09
  121.0285 C7H5O2+ 1 121.0284 0.56
  127.054 C10H7+ 1 127.0542 -1.56
  128.0621 C10H8+ 1 128.0621 0.42
  129.0336 C9H5O+ 1 129.0335 0.61
  129.07 C10H9+ 1 129.0699 1.25
  131.0487 C9H7O+ 1 131.0491 -3.23
  139.054 C11H7+ 1 139.0542 -1.36
  141.0698 C11H9+ 1 141.0699 -0.38
  151.054 C12H7+ 1 151.0542 -1.35
  152.0621 C12H8+ 1 152.0621 0.56
  153.0182 C7H5O4+ 1 153.0182 -0.51
  153.0699 C12H9+ 1 153.0699 0.05
  163.0548 C13H7+ 1 163.0542 3.53
  164.0623 C13H8+ 1 164.0621 1.46
  165.0699 C13H9+ 1 165.0699 0.33
  169.0653 C12H9O+ 1 169.0648 3.07
  171.044 C11H7O2+ 1 171.0441 -0.58
  181.0647 C13H9O+ 1 181.0648 -0.72
  184.0516 C12H8O2+ 1 184.0519 -1.67
  197.0601 C13H9O2+ 1 197.0597 1.78
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  65.0385 2418.8 59
  68.9971 13962.2 344
  77.0386 5035.9 124
  91.0543 15300.2 377
  103.0543 4911.4 121
  105.0334 3203.5 78
  115.0542 24448.8 602
  121.0285 5751.3 141
  127.054 1789.5 44
  128.0621 18636.8 459
  129.0336 1715.7 42
  129.07 4299.9 106
  131.0487 1514.7 37
  139.054 4627.3 114
  141.0698 4530.1 111
  151.054 3305.3 81
  152.0621 40523.5 999
  153.0182 5374.2 132
  153.0699 16064.4 396
  163.0548 1749 43
  164.0623 8253.8 203
  165.0699 17509.3 431
  169.0653 1593.5 39
  171.044 2716.8 66
  181.0647 7523.2 185
  184.0516 2290.7 56
  197.0601 3443.6 84
//