ACCESSION: MSBNK-NaToxAq-NA003396
RECORD_TITLE: Imperatorin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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 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$SPLASH: splash10-0002-1900000000-b7f0d8fc0a96309ca779
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 1.03
  69.0699 C5H9+ 1 69.0699 0.54
  75.023 C6H3+ 1 75.0229 0.99
  77.0386 C6H5+ 1 77.0386 0.61
  89.0386 C7H5+ 1 89.0386 0.61
  90.0466 C7H6+ 1 90.0464 1.77
  91.0543 C7H7+ 1 91.0542 0.55
  101.0386 C8H5+ 1 101.0386 0.02
  103.0543 C8H7+ 1 103.0542 0.56
  105.0338 C7H5O+ 1 105.0335 2.53
  118.0414 C8H6O+ 1 118.0413 0.79
  119.0493 C8H7O+ 1 119.0491 0.92
  129.0336 C9H5O+ 1 129.0335 0.61
  131.0492 C9H7O+ 1 131.0491 0.61
  147.0442 C9H7O2+ 1 147.0441 0.75
  157.0285 C10H5O2+ 1 157.0284 0.62
  159.0444 C10H7O2+ 1 159.0441 2.13
  174.0316 C10H6O3+ 1 174.0311 2.8
  175.039 C10H7O3+ 1 175.039 -0.01
  203.0338 C11H7O4+ 1 203.0339 -0.25
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  65.0386 3890.7 16
  69.0699 5017.9 21
  75.023 2393.8 10
  77.0386 6699.2 28
  89.0386 1905.7 8
  90.0466 1870.4 8
  91.0543 58041.7 250
  101.0386 4732.2 20
  103.0543 8526 36
  105.0338 1227.6 5
  118.0414 1300.7 5
  119.0493 7078.8 30
  129.0336 61978.4 267
  131.0492 22865.1 98
  147.0442 231110 999
  157.0285 15360 66
  159.0444 1644.4 7
  174.0316 4027.4 17
  175.039 6637.2 28
  203.0338 3031.4 13
//