ACCESSION: MSBNK-NaToxAq-NA003366
RECORD_TITLE: 5,7-Dihydroxy-4-phenylcoumarin; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$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$SPLASH: splash10-0lka-0900000000-eabdf4bc3c135e7f7abd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9971 C3HO2+ 1 68.9971 -0.45
  77.0385 C6H5+ 1 77.0386 -0.92
  91.0542 C7H7+ 1 91.0542 0.2
  103.0541 C8H7+ 1 103.0542 -0.91
  105.0335 C7H5O+ 1 105.0335 0.07
  111.0077 C5H3O3+ 1 111.0077 0.06
  115.0542 C9H7+ 1 115.0542 -0.14
  121.0284 C7H5O2+ 1 121.0284 -0.12
  128.0621 C10H8+ 1 128.0621 0.07
  129.0699 C10H9+ 1 129.0699 -0.05
  131.049 C9H7O+ 1 131.0491 -1.03
  131.0855 C10H11+ 1 131.0855 -0.28
  141.0699 C11H9+ 1 141.0699 0.24
  143.0495 C10H7O+ 1 143.0491 2.21
  143.0857 C11H11+ 1 143.0855 1.08
  145.0649 C10H9O+ 1 145.0648 1
  149.0234 C8H5O3+ 1 149.0233 0.24
  152.0621 C12H8+ 1 152.0621 0.53
  153.0183 C7H5O4+ 1 153.0182 0.16
  153.0699 C12H9+ 1 153.0699 0.02
  154.0778 C12H10+ 1 154.0777 0.91
  155.0855 C12H11+ 1 155.0855 -0.09
  157.0649 C11H9O+ 1 157.0648 0.63
  164.0618 C13H8+ 1 164.0621 -1.61
  165.0699 C13H9+ 1 165.0699 0.15
  166.0777 C13H10+ 1 166.0777 -0.22
  168.0569 C12H8O+ 1 168.057 -0.26
  169.0648 C12H9O+ 1 169.0648 0.28
  171.0441 C11H7O2+ 1 171.0441 0.06
  171.0806 C12H11O+ 1 171.0804 0.9
  181.0648 C13H9O+ 1 181.0648 0.05
  182.0726 C13H10O+ 1 182.0726 -0.2
  183.0803 C13H11O+ 1 183.0804 -0.94
  184.052 C12H8O2+ 1 184.0519 0.69
  193.0648 C14H9O+ 1 193.0648 -0.14
  194.0735 C14H10O+ 1 194.0726 4.66
  197.0596 C13H9O2+ 1 197.0597 -0.33
  199.0753 C13H11O2+ 1 199.0754 -0.1
  210.0673 C14H10O2+ 1 210.0675 -0.92
  211.0752 C14H11O2+ 1 211.0754 -0.71
  227.07 C14H11O3+ 1 227.0703 -1.14
  255.0652 C15H11O4+ 1 255.0652 0.05
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  68.9971 18930.9 189
  77.0385 2058.1 20
  91.0542 9828 98
  103.0541 3431.4 34
  105.0335 29466.9 295
  111.0077 7150.9 71
  115.0542 15663 156
  121.0284 7796.3 78
  128.0621 11781.3 118
  129.0699 13379.5 134
  131.049 2209.9 22
  131.0855 8760.6 87
  141.0699 21342 213
  143.0495 2426.4 24
  143.0857 5343 53
  145.0649 3449.3 34
  149.0234 19273.8 193
  152.0621 11367 113
  153.0183 45230.1 453
  153.0699 48169.8 482
  154.0778 3476.4 34
  155.0855 11386.6 114
  157.0649 4716 47
  164.0618 2374.7 23
  165.0699 99706.8 999
  166.0777 1010.9 10
  168.0569 3676.5 36
  169.0648 9343.2 93
  171.0441 50949.4 510
  171.0806 5317.1 53
  181.0648 28089.4 281
  182.0726 4791.4 48
  183.0803 2753.3 27
  184.052 3310.8 33
  193.0648 7518.5 75
  194.0735 2035.1 20
  197.0596 5215.6 52
  199.0753 44417.7 445
  210.0673 4368.9 43
  211.0752 10088.4 101
  227.07 1524.1 15
  255.0652 42221.4 423
//