ACCESSION: MSBNK-NaToxAq-NA003626
RECORD_TITLE: Umbelliferone; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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$SPLASH: splash10-0a4i-3900000000-4fdd58122360fa58c7f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.21
  77.0386 C6H5+ 1 77.0386 0.91
  79.0543 C6H7+ 1 79.0542 0.91
  91.0543 C7H7+ 1 91.0542 0.55
  95.0489 C6H7O+ 1 95.0491 -2.08
  107.0492 C7H7O+ 1 107.0491 0.36
  119.0492 C8H7O+ 1 119.0491 0.28
  135.0441 C8H7O2+ 1 135.0441 -0.01
  163.0391 C9H7O3+ 1 163.039 0.8
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  65.0386 2389.2 22
  77.0386 16183.8 155
  79.0543 7036.1 67
  91.0543 19265.3 184
  95.0489 1424.1 13
  107.0492 104062.3 999
  119.0492 6135 58
  135.0441 1691 16
  163.0391 4743.6 45
//