ACCESSION: MSBNK-NaToxAq-NA003368
RECORD_TITLE: 5,7-Dihydroxy-4-phenylcoumarin; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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$SPLASH: splash10-0uxr-0900000000-894f1df890328c2f8c77
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9971 C3HO2+ 1 68.9971 -0.56
  77.0386 C6H5+ 1 77.0386 0.17
  91.0542 C7H7+ 1 91.0542 -0.22
  103.0542 C8H7+ 1 103.0542 -0.02
  105.0335 C7H5O+ 1 105.0335 -0.14
  111.0075 C5H3O3+ 1 111.0077 -1.46
  115.0542 C9H7+ 1 115.0542 0.12
  121.0284 C7H5O2+ 1 121.0284 -0.43
  128.0621 C10H8+ 1 128.0621 0.07
  129.0699 C10H9+ 1 129.0699 0.42
  131.0494 C9H7O+ 1 131.0491 1.65
  131.0855 C10H11+ 1 131.0855 -0.16
  139.0538 C11H7+ 1 139.0542 -2.81
  141.0699 C11H9+ 1 141.0699 0.14
  143.0491 C10H7O+ 1 143.0491 -0.25
  143.0857 C11H11+ 1 143.0855 0.97
  149.0233 C8H5O3+ 1 149.0233 -0.07
  152.0621 C12H8+ 1 152.0621 0.43
  153.0183 C7H5O4+ 1 153.0182 0.26
  153.0699 C12H9+ 1 153.0699 0.02
  154.0776 C12H10+ 1 154.0777 -0.58
  155.0857 C12H11+ 1 155.0855 1.39
  157.0647 C11H9O+ 1 157.0648 -0.63
  164.0622 C13H8+ 1 164.0621 0.9
  165.0699 C13H9+ 1 165.0699 0.24
  166.078 C13H10+ 1 166.0777 1.8
  168.0574 C12H8O+ 1 168.057 2.55
  169.0651 C12H9O+ 1 169.0648 2.09
  171.0441 C11H7O2+ 1 171.0441 0.15
  171.0807 C12H11O+ 1 171.0804 1.62
  181.0648 C13H9O+ 1 181.0648 -0.21
  182.0728 C13H10O+ 1 182.0726 1.23
  184.0519 C12H8O2+ 1 184.0519 0.03
  193.0649 C14H9O+ 1 193.0648 0.57
  197.0598 C13H9O2+ 1 197.0597 0.68
  199.0753 C13H11O2+ 1 199.0754 -0.33
  210.0667 C14H10O2+ 1 210.0675 -4.19
  255.0649 C15H11O4+ 1 255.0652 -1.2
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  68.9971 15599.2 294
  77.0386 3114.5 58
  91.0542 11492.7 216
  103.0542 4759.8 89
  105.0335 17401.2 328
  111.0075 4378.8 82
  115.0542 16261.9 306
  121.0284 7605.3 143
  128.0621 15690.6 295
  129.0699 11490.8 216
  131.0494 1695.1 31
  131.0855 4197.5 79
  139.0538 1268 23
  141.0699 15635.6 294
  143.0491 1779.1 33
  143.0857 2068.9 39
  149.0233 9180.5 173
  152.0621 19869.5 374
  153.0183 21953.3 413
  153.0699 40777.5 768
  154.0776 1905.2 35
  155.0857 5027.7 94
  157.0647 1990.9 37
  164.0622 4228.6 79
  165.0699 52975.8 999
  166.078 1290.8 24
  168.0574 1613.1 30
  169.0651 3328.7 62
  171.0441 29112.2 548
  171.0807 3022.3 56
  181.0648 19379.2 365
  182.0728 2474.1 46
  184.0519 4503.3 84
  193.0649 2801.9 52
  197.0598 4563.2 86
  199.0753 14622 275
  210.0667 2484.1 46
  255.0649 4426.7 83
//