ACCESSION: MSBNK-NaToxAq-NA003030
RECORD_TITLE: Imperatorin; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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$SPLASH: splash10-0002-0900000000-4f0ea7d4abdfd8945c68
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0699 C5H9+ 1 69.0699 -0.37
  91.0543 C7H7+ 1 91.0542 0.45
  103.0542 C8H7+ 1 103.0542 0.2
  119.0492 C8H7O+ 1 119.0491 0.11
  129.0335 C9H5O+ 1 129.0335 0.25
  131.0492 C9H7O+ 1 131.0491 0.6
  147.0441 C9H7O2+ 1 147.0441 0.41
  157.0284 C10H5O2+ 1 157.0284 -0.09
  159.0436 C10H7O2+ 1 159.0441 -3.07
  174.0307 C10H6O3+ 1 174.0311 -2.33
  175.039 C10H7O3+ 1 175.039 0.22
  185.0229 C11H5O3+ 1 185.0233 -2.47
  203.0337 C11H7O4+ 1 203.0339 -0.77
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  69.0699 4967.9 35
  91.0543 11038.6 79
  103.0542 4212.8 30
  119.0492 1868.7 13
  129.0335 18824.4 136
  131.0492 20822.6 150
  147.0441 138115 999
  157.0284 14349.7 103
  159.0436 3265.6 23
  174.0307 2146.2 15
  175.039 12359.2 89
  185.0229 1813.4 13
  203.0337 13269 95
//