ACCESSION: MSBNK-NaToxAq-NA003737
RECORD_TITLE: 5,7-Dihydroxy-4-phenylcoumarin; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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$SPLASH: splash10-0uxr-1900000000-634a3f3d735d6e52f884
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.32
  68.9971 C3HO2+ 1 68.9971 -0.54
  77.0386 C6H5+ 1 77.0386 0.61
  91.0542 C7H7+ 1 91.0542 0.13
  103.0543 C8H7+ 1 103.0542 0.63
  105.0335 C7H5O+ 1 105.0335 -0.3
  115.0542 C9H7+ 1 115.0542 0.05
  121.0285 C7H5O2+ 1 121.0284 0.68
  127.054 C10H7+ 1 127.0542 -1.86
  128.0621 C10H8+ 1 128.0621 0.54
  129.07 C10H9+ 1 129.0699 0.66
  131.0494 C9H7O+ 1 131.0491 2.01
  139.0544 C11H7+ 1 139.0542 1.38
  141.07 C11H9+ 1 141.0699 0.81
  151.0542 C12H7+ 1 151.0542 -0.14
  152.0621 C12H8+ 1 152.0621 0.26
  153.0181 C7H5O4+ 1 153.0182 -1.01
  153.0699 C12H9+ 1 153.0699 0.45
  163.0545 C13H7+ 1 163.0542 1.75
  164.0621 C13H8+ 1 164.0621 0.16
  165.0699 C13H9+ 1 165.0699 0.15
  171.0442 C11H7O2+ 1 171.0441 0.58
  181.0649 C13H9O+ 1 181.0648 0.79
  184.0518 C12H8O2+ 1 184.0519 -0.26
  197.0597 C13H9O2+ 1 197.0597 0.08
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  65.0385 2657 68
  68.9971 11175.5 288
  77.0386 6447.3 166
  91.0542 15129.7 390
  103.0543 5226.8 134
  105.0335 5969.1 154
  115.0542 21799 562
  121.0285 6920.3 178
  127.054 1491.2 38
  128.0621 17752.5 458
  129.07 4789.4 123
  131.0494 1673.5 43
  139.0544 3214.4 82
  141.07 5518.4 142
  151.0542 2380.9 61
  152.0621 38714.8 999
  153.0181 6525.1 168
  153.0699 18515.7 477
  163.0545 1268.5 32
  164.0621 6944.1 179
  165.0699 21524.4 555
  171.0442 3780.7 97
  181.0649 8848.1 228
  184.0518 2106.1 54
  197.0597 4323.9 111
//