ACCESSION: MSBNK-NaToxAq-NA003027
RECORD_TITLE: Imperatorin; 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 2244

CH$NAME: Imperatorin
CH$NAME: 9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₄O₄
CH$EXACT_MASS: 270.0892
CH$SMILES: CC(=CCOc1c2c(ccc(=O)o2)cc3c1occ3)C
CH$IUPAC: InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3
CH$LINK: CAS 482-44-0
CH$LINK: CHEBI 5885
CH$LINK: KEGG C09269
CH$LINK: PUBCHEM CID:10212
CH$LINK: INCHIKEY OLOOJGVNMBJLLR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9797
CH$LINK: COMPTOX DTXSID8048737

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 11.549 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 271.0965
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$SPLASH: splash10-0f6t-0930000000-30e1f9c26e0e5e2208cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0699 C5H9+ 1 69.0699 -0.26
  91.0541 C7H7+ 1 91.0542 -0.89
  103.0543 C8H7+ 1 103.0542 0.94
  119.0492 C8H7O+ 1 119.0491 0.3
  129.0334 C9H5O+ 1 129.0335 -0.34
  131.0492 C9H7O+ 1 131.0491 0.14
  147.0441 C9H7O2+ 1 147.0441 0.3
  157.0285 C10H5O2+ 1 157.0284 0.3
  159.0442 C10H7O2+ 1 159.0441 0.96
  174.0309 C10H6O3+ 1 174.0311 -1.28
  175.0391 C10H7O3+ 1 175.039 0.48
  185.0232 C11H5O3+ 1 185.0233 -0.41
  202.0264 C11H6O4+ 1 202.0261 1.5
  203.0339 C11H7O4+ 1 203.0339 -0.09
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  69.0699 13176.4 112
  91.0541 1585 13
  103.0543 1777.1 15
  119.0492 1478 12
  129.0334 4719.4 40
  131.0492 24470.4 208
  147.0441 117360.8 999
  157.0285 19076.9 162
  159.0442 11479.7 97
  174.0309 1255.3 10
  175.0391 34478.4 293
  185.0232 8760.2 74
  202.0264 1715.9 14
  203.0339 82287.9 700
//