ACCESSION: MSBNK-NaToxAq-NA003624
RECORD_TITLE: Umbelliferone; 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 2311

CH$NAME: Umbelliferone
CH$NAME: 7-hydroxychromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₆O₃
CH$EXACT_MASS: 162.0317
CH$SMILES: c1cc(cc2c1ccc(=O)o2)O
CH$IUPAC: InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
CH$LINK: CAS 93-35-6
CH$LINK: CHEBI 27510
CH$LINK: KEGG C09315
CH$LINK: PUBCHEM CID:5281426
CH$LINK: INCHIKEY ORHBXUUXSCNDEV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4444774
CH$LINK: COMPTOX DTXSID5052626

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 6.195 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 116.9859
MS$FOCUSED_ION: PRECURSOR_M/Z 163.039
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$SPLASH: splash10-0a4i-2900000000-9a67ed303bf7d1fa25f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.56
  77.0386 C6H5+ 1 77.0386 0.71
  79.0543 C6H7+ 1 79.0542 0.62
  91.0543 C7H7+ 1 91.0542 0.38
  95.0489 C6H7O+ 1 95.0491 -2.24
  107.0492 C7H7O+ 1 107.0491 0.29
  119.0492 C8H7O+ 1 119.0491 0.47
  135.0442 C8H7O2+ 1 135.0441 1.12
  163.0391 C9H7O3+ 1 163.039 1.08
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  65.0386 1940.6 14
  77.0386 12114.4 89
  79.0543 6025.1 44
  91.0543 30125.1 221
  95.0489 1272.6 9
  107.0492 135585.5 999
  119.0492 13350.9 98
  135.0442 3966.8 29
  163.0391 17298.2 127
//