ACCESSION: MSBNK-NaToxAq-NA003736
RECORD_TITLE: 5,7-Dihydroxy-4-phenylcoumarin; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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$SPLASH: splash10-0uxr-1900000000-03cb3a2a498165f25fff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.32
  68.9971 C3HO2+ 1 68.9971 -0.43
  77.0387 C6H5+ 1 77.0386 1.21
  91.0543 C7H7+ 1 91.0542 0.38
  103.0543 C8H7+ 1 103.0542 0.56
  105.0335 C7H5O+ 1 105.0335 0.28
  115.0543 C9H7+ 1 115.0542 0.51
  121.0284 C7H5O2+ 1 121.0284 0.05
  128.0621 C10H8+ 1 128.0621 0.18
  129.0333 C9H5O+ 1 129.0335 -1.52
  129.0699 C10H9+ 1 129.0699 0.19
  131.0855 C10H11+ 1 131.0855 -0.15
  139.0543 C11H7+ 1 139.0542 0.29
  141.0699 C11H9+ 1 141.0699 0.49
  143.0492 C10H7O+ 1 143.0491 0.53
  149.0232 C8H5O3+ 1 149.0233 -0.55
  151.0545 C12H7+ 1 151.0542 2.08
  152.0621 C12H8+ 1 152.0621 0.46
  153.0183 C7H5O4+ 1 153.0182 0.39
  153.0699 C12H9+ 1 153.0699 0.25
  154.0783 C12H10+ 1 154.0777 4.2
  157.0651 C11H9O+ 1 157.0648 2.02
  164.0622 C13H8+ 1 164.0621 1.18
  165.07 C13H9+ 1 165.0699 0.8
  169.065 C12H9O+ 1 169.0648 1.08
  171.0441 C11H7O2+ 1 171.0441 0.22
  181.0649 C13H9O+ 1 181.0648 0.37
  182.0728 C13H10O+ 1 182.0726 0.87
  184.0521 C12H8O2+ 1 184.0519 1.07
  197.0595 C13H9O2+ 1 197.0597 -0.85
  199.0749 C13H11O2+ 1 199.0754 -2.16
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  65.0385 1750.3 49
  68.9971 11631.5 328
  77.0387 6476 183
  91.0543 13715.2 387
  103.0543 6574.7 185
  105.0335 10045.6 283
  115.0543 20742.3 586
  121.0284 6824.7 192
  128.0621 17449.1 493
  129.0333 1255.2 35
  129.0699 6498 183
  131.0855 1106 31
  139.0543 3936.4 111
  141.0699 8562.9 242
  143.0492 1213.1 34
  149.0232 2996.6 84
  151.0545 2032.8 57
  152.0621 35346.4 999
  153.0183 9683.4 273
  153.0699 22632.9 639
  154.0783 1344.9 38
  157.0651 1183.7 33
  164.0622 7305.4 206
  165.07 26136.2 738
  169.065 1742.6 49
  171.0441 9366.4 264
  181.0649 10871 307
  182.0728 1520.7 42
  184.0521 2617.8 73
  197.0595 3051.2 86
  199.0749 1864.9 52
//