ACCESSION: MSBNK-NaToxAq-NA003029
RECORD_TITLE: Imperatorin; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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$SPLASH: splash10-0002-0900000000-11bd6216ecbce008999a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0698 C5H9+ 1 69.0699 -0.92
  91.0542 C7H7+ 1 91.0542 -0.55
  103.0543 C8H7+ 1 103.0542 0.28
  119.0493 C8H7O+ 1 119.0491 1.2
  129.0335 C9H5O+ 1 129.0335 0.14
  131.0491 C9H7O+ 1 131.0491 0.02
  147.0441 C9H7O2+ 1 147.0441 -0.01
  157.0284 C10H5O2+ 1 157.0284 0.11
  159.044 C10H7O2+ 1 159.0441 -0.09
  174.0313 C10H6O3+ 1 174.0311 1.17
  175.0389 C10H7O3+ 1 175.039 -0.39
  185.0231 C11H5O3+ 1 185.0233 -1.4
  203.0338 C11H7O4+ 1 203.0339 -0.39
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  69.0698 8561.8 55
  91.0542 5653 36
  103.0543 5617.4 36
  119.0493 2464.3 15
  129.0335 15689.3 101
  131.0491 25918.3 167
  147.0441 154295.8 999
  157.0284 16956.3 109
  159.044 6459.3 41
  174.0313 2395.1 15
  175.0389 20208.6 130
  185.0231 4525 29
  203.0338 28171.5 182
//