ACCESSION: MSBNK-NaToxAq-NA003365
RECORD_TITLE: 5,7-Dihydroxy-4-phenylcoumarin; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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$SPLASH: splash10-0q2a-0910000000-c58d106bd804367eb22e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9971 C3HO2+ 1 68.9971 -0.34
  77.0386 C6H5+ 1 77.0386 0.87
  91.0543 C7H7+ 1 91.0542 0.37
  103.0543 C8H7+ 1 103.0542 0.28
  105.0335 C7H5O+ 1 105.0335 0.15
  111.0077 C5H3O3+ 1 111.0077 0.4
  115.0543 C9H7+ 1 115.0542 0.52
  121.0284 C7H5O2+ 1 121.0284 0.07
  128.0622 C10H8+ 1 128.0621 0.9
  129.0699 C10H9+ 1 129.0699 -0.05
  131.049 C9H7O+ 1 131.0491 -1.38
  131.0856 C10H11+ 1 131.0855 0.3
  141.0699 C11H9+ 1 141.0699 0.24
  143.0485 C10H7O+ 1 143.0491 -4.51
  143.0857 C11H11+ 1 143.0855 0.97
  145.0648 C10H9O+ 1 145.0648 0.05
  149.0234 C8H5O3+ 1 149.0233 0.65
  152.0622 C12H8+ 1 152.0621 0.83
  153.0183 C7H5O4+ 1 153.0182 0.46
  153.0699 C12H9+ 1 153.0699 0.32
  154.0777 C12H10+ 1 154.0777 0.31
  155.0856 C12H11+ 1 155.0855 0.7
  157.0651 C11H9O+ 1 157.0648 1.9
  164.0621 C13H8+ 1 164.0621 0.52
  165.0699 C13H9+ 1 165.0699 0.43
  166.0776 C13H10+ 1 166.0777 -0.68
  168.0574 C12H8O+ 1 168.057 2.37
  169.0648 C12H9O+ 1 169.0648 0.28
  171.0441 C11H7O2+ 1 171.0441 0.42
  171.0803 C12H11O+ 1 171.0804 -0.7
  181.0649 C13H9O+ 1 181.0648 0.47
  182.0727 C13H10O+ 1 182.0726 0.22
  183.0801 C13H11O+ 1 183.0804 -1.86
  184.0516 C12H8O2+ 1 184.0519 -1.8
  193.0648 C14H9O+ 1 193.0648 0.09
  194.0734 C14H10O+ 1 194.0726 3.95
  197.0595 C13H9O2+ 1 197.0597 -1.26
  199.0754 C13H11O2+ 1 199.0754 0.21
  210.0673 C14H10O2+ 1 210.0675 -1
  211.0753 C14H11O2+ 1 211.0754 -0.34
  227.0707 C14H11O3+ 1 227.0703 1.68
  255.0652 C15H11O4+ 1 255.0652 0.17
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  68.9971 18075.8 177
  77.0386 1861.2 18
  91.0543 6490.6 63
  103.0543 2397.2 23
  105.0335 35499.8 347
  111.0077 10134 99
  115.0543 13109.6 128
  121.0284 6818.9 66
  128.0622 8872.6 86
  129.0699 12473.4 122
  131.049 2835 27
  131.0856 10497.9 102
  141.0699 22997.4 225
  143.0485 1352.4 13
  143.0857 6331.7 62
  145.0648 5852.4 57
  149.0234 23898.9 234
  152.0622 7597.3 74
  153.0183 51247.1 502
  153.0699 46053.9 451
  154.0777 5176.7 50
  155.0856 15143.1 148
  157.0651 5728.6 56
  164.0621 1253.4 12
  165.0699 101962 999
  166.0776 1262.2 12
  168.0574 4213.1 41
  169.0648 10888.3 106
  171.0441 72100 706
  171.0803 5811.3 56
  181.0649 32482.5 318
  182.0727 3630.9 35
  183.0801 3454.1 33
  184.0516 3474.8 34
  193.0648 12799.1 125
  194.0734 1919.7 18
  197.0595 4450.3 43
  199.0754 66842.2 654
  210.0673 4628.7 45
  211.0753 18934.4 185
  227.0707 2131.4 20
  255.0652 98470.9 964
//