ACCESSION: MSBNK-NaToxAq-NA003398
RECORD_TITLE: Imperatorin; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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 11.498 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 203.0338
MS$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$SPLASH: splash10-0002-3900000000-b4ac4d9cdbc97c4e1f20
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.2
  69.0698 C5H9+ 1 69.0699 -0.46
  75.0231 C6H3+ 1 75.0229 2.42
  77.0386 C6H5+ 1 77.0386 0.61
  89.0387 C7H5+ 1 89.0386 0.95
  90.0463 C7H6+ 1 90.0464 -0.78
  91.0543 C7H7+ 1 91.0542 0.47
  101.0386 C8H5+ 1 101.0386 0.48
  103.0544 C8H7+ 1 103.0542 1.45
  105.0337 C7H5O+ 1 105.0335 2.17
  119.0491 C8H7O+ 1 119.0491 -0.74
  129.0336 C9H5O+ 1 129.0335 0.49
  131.0492 C9H7O+ 1 131.0491 0.73
  145.0287 C9H5O2+ 1 145.0284 1.83
  147.0442 C9H7O2+ 1 147.0441 0.64
  157.0286 C10H5O2+ 1 157.0284 1.2
  174.0311 C10H6O3+ 1 174.0311 -0.53
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  65.0385 6425.1 58
  69.0698 2334.1 21
  75.0231 4730.9 42
  77.0386 5743.8 51
  89.0387 3345.5 30
  90.0463 3060.2 27
  91.0543 55204.8 498
  101.0386 6713.6 60
  103.0544 4912 44
  105.0337 1768.4 15
  119.0491 4647.7 41
  129.0336 47265.1 426
  131.0492 8736.4 78
  145.0287 1616.8 14
  147.0442 110647.5 999
  157.0286 3904.6 35
  174.0311 2118.9 19
//