ACCESSION: MSBNK-NaToxAq-NA003364
RECORD_TITLE: 5,7-Dihydroxy-4-phenylcoumarin; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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 9.813 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 116.9857
MS$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$SPLASH: splash10-0a4i-0930000000-be254383c3e2c81b9e8f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.997 C3HO2+ 1 68.9971 -0.9
  91.0541 C7H7+ 1 91.0542 -1.22
  105.0335 C7H5O+ 1 105.0335 -0.29
  111.0076 C5H3O3+ 1 111.0077 -0.36
  115.0542 C9H7+ 1 115.0542 -0.54
  121.0285 C7H5O2+ 1 121.0284 0.51
  128.0622 C10H8+ 1 128.0621 0.9
  129.0699 C10H9+ 1 129.0699 0.19
  131.0491 C9H7O+ 1 131.0491 -0.21
  131.0855 C10H11+ 1 131.0855 -0.16
  141.0698 C11H9+ 1 141.0699 -0.3
  143.0491 C10H7O+ 1 143.0491 -0.35
  143.0855 C11H11+ 1 143.0855 -0.31
  145.0647 C10H9O+ 1 145.0648 -0.68
  149.0233 C8H5O3+ 1 149.0233 -0.17
  152.062 C12H8+ 1 152.0621 -0.58
  153.0182 C7H5O4+ 1 153.0182 -0.54
  153.0698 C12H9+ 1 153.0699 -0.58
  154.0777 C12H10+ 1 154.0777 0.11
  155.0855 C12H11+ 1 155.0855 0.01
  157.0648 C11H9O+ 1 157.0648 -0.05
  165.0698 C13H9+ 1 165.0699 -0.31
  168.0568 C12H8O+ 1 168.057 -1.08
  169.0647 C12H9O+ 1 169.0648 -0.44
  171.044 C11H7O2+ 1 171.0441 -0.29
  171.0802 C12H11O+ 1 171.0804 -1.59
  181.0647 C13H9O+ 1 181.0648 -0.37
  182.0725 C13H10O+ 1 182.0726 -0.37
  183.0804 C13H11O+ 1 183.0804 -0.11
  184.0517 C12H8O2+ 1 184.0519 -1.05
  193.0647 C14H9O+ 1 193.0648 -0.3
  194.0718 C14H10O+ 1 194.0726 -4.15
  197.0599 C13H9O2+ 1 197.0597 0.84
  199.0752 C13H11O2+ 1 199.0754 -0.79
  210.0672 C14H10O2+ 1 210.0675 -1.8
  211.0753 C14H11O2+ 1 211.0754 -0.49
  227.0692 C14H11O3+ 1 227.0703 -4.64
  255.065 C15H11O4+ 1 255.0652 -0.55
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  68.997 14736.3 79
  91.0541 3407.1 18
  105.0335 31195.3 167
  111.0076 9701 52
  115.0542 7116.2 38
  121.0285 3523.8 18
  128.0622 6667.3 35
  129.0699 7461.5 40
  131.0491 2676.9 14
  131.0855 6266.9 33
  141.0698 20451.5 109
  143.0491 2514.6 13
  143.0855 5301.1 28
  145.0647 5835.6 31
  149.0233 18665.5 100
  152.062 4453.6 23
  153.0182 48691.3 261
  153.0698 32718.1 175
  154.0777 3311.1 17
  155.0855 15777.7 84
  157.0648 3911.7 20
  165.0698 96504.2 517
  168.0568 3262.5 17
  169.0647 12484.9 66
  171.044 71717 384
  171.0802 6890 36
  181.0647 23411.7 125
  182.0725 4342.2 23
  183.0804 3739 20
  184.0517 1829.8 9
  193.0647 18754 100
  194.0718 1967.7 10
  197.0599 1825.8 9
  199.0752 71069.6 381
  210.0672 3736.4 20
  211.0753 29556.8 158
  227.0692 1937.6 10
  255.065 186297.3 999
//