ACCESSION: MSBNK-NaToxAq-NA003734
RECORD_TITLE: 5,7-Dihydroxy-4-phenylcoumarin; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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$SPLASH: splash10-0gb9-1900000000-43f2f68c98be031e1ac8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9971 C3HO2+ 1 68.9971 -0.43
  77.0386 C6H5+ 1 77.0386 0.22
  91.0542 C7H7+ 1 91.0542 0.13
  103.0542 C8H7+ 1 103.0542 -0.33
  105.0335 C7H5O+ 1 105.0335 -0.08
  111.0076 C5H3O3+ 1 111.0077 -0.84
  115.0542 C9H7+ 1 115.0542 0.05
  121.0285 C7H5O2+ 1 121.0284 0.37
  127.0541 C10H7+ 1 127.0542 -1.38
  128.062 C10H8+ 1 128.0621 -0.17
  129.0337 C9H5O+ 1 129.0335 1.44
  129.0699 C10H9+ 1 129.0699 -0.17
  131.0494 C9H7O+ 1 131.0491 1.78
  131.0855 C10H11+ 1 131.0855 -0.27
  139.0543 C11H7+ 1 139.0542 0.51
  141.0699 C11H9+ 1 141.0699 0.16
  143.0494 C10H7O+ 1 143.0491 1.91
  143.0854 C11H11+ 1 143.0855 -1.03
  149.0233 C8H5O3+ 1 149.0233 -0.04
  151.0545 C12H7+ 1 151.0542 2.08
  152.0621 C12H8+ 1 152.0621 0.15
  153.0182 C7H5O4+ 1 153.0182 -0.31
  153.0699 C12H9+ 1 153.0699 0.05
  154.0778 C12H10+ 1 154.0777 0.63
  155.0857 C12H11+ 1 155.0855 1.41
  157.0648 C11H9O+ 1 157.0648 0.17
  164.0621 C13H8+ 1 164.0621 0.16
  165.0699 C13H9+ 1 165.0699 0.15
  168.0568 C12H8O+ 1 168.057 -1
  169.0651 C12H9O+ 1 169.0648 1.53
  171.0441 C11H7O2+ 1 171.0441 0.04
  171.0807 C12H11O+ 1 171.0804 1.42
  181.0648 C13H9O+ 1 181.0648 -0.05
  182.0724 C13H10O+ 1 182.0726 -1.39
  184.0522 C12H8O2+ 1 184.0519 1.56
  197.0596 C13H9O2+ 1 197.0597 -0.31
  199.0753 C13H11O2+ 1 199.0754 -0.24
  210.067 C14H10O2+ 1 210.0675 -2.42
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  68.9971 19263.2 343
  77.0386 6053 107
  91.0542 17924.4 319
  103.0542 5812.1 103
  105.0335 17731.7 315
  111.0076 3210.6 57
  115.0542 21712.9 386
  121.0285 10407.9 185
  127.0541 1163.9 20
  128.062 18457.9 328
  129.0337 1380.8 24
  129.0699 11915.5 212
  131.0494 3038.6 54
  131.0855 3427.8 61
  139.0543 2292.1 40
  141.0699 13874.6 247
  143.0494 1272.8 22
  143.0854 2006.4 35
  149.0233 8363.3 148
  151.0545 1255.4 22
  152.0621 31933.2 568
  153.0182 21443.3 382
  153.0699 41890.8 746
  154.0778 4150.3 73
  155.0857 3431 61
  157.0648 2451.6 43
  164.0621 6101.9 108
  165.0699 56074 999
  168.0568 2782 49
  169.0651 2899.8 51
  171.0441 21090.1 375
  171.0807 2159.7 38
  181.0648 19255 343
  182.0724 3028 53
  184.0522 4394.4 78
  197.0596 6513.5 116
  199.0753 8881.8 158
  210.067 1845.9 32
//