ACCESSION: MSBNK-NaToxAq-NA003397
RECORD_TITLE: Imperatorin; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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$SPLASH: splash10-0002-2900000000-45c0bca2b1c3b33c4c4b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -0.5
69.0699 C5H9+ 1 69.0699 0.54
75.0228 C6H3+ 1 75.0229 -2.26
77.0386 C6H5+ 1 77.0386 0.22
89.0384 C7H5+ 1 89.0386 -1.53
90.0464 C7H6+ 1 90.0464 0.24
91.0543 C7H7+ 1 91.0542 0.38
101.0386 C8H5+ 1 101.0386 0.63
103.0542 C8H7+ 1 103.0542 -0.33
105.0332 C7H5O+ 1 105.0335 -2.48
118.0413 C8H6O+ 1 118.0413 -0.05
119.0492 C8H7O+ 1 119.0491 0.6
129.0335 C9H5O+ 1 129.0335 0.37
131.0492 C9H7O+ 1 131.0491 0.49
147.0441 C9H7O2+ 1 147.0441 0.54
157.0285 C10H5O2+ 1 157.0284 0.52
174.0311 C10H6O3+ 1 174.0311 -0.18
175.0393 C10H7O3+ 1 175.039 1.65
203.0342 C11H7O4+ 1 203.0339 1.55
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
65.0385 4980.3 32
69.0699 3285.7 21
75.0228 2337.1 15
77.0386 5259.7 34
89.0384 1568.3 10
90.0464 2210 14
91.0543 55082.4 364
101.0386 6153.3 40
103.0542 6189.4 40
105.0332 1338.6 8
118.0413 1619.7 10
119.0492 7869.6 52
129.0335 55173.3 365
131.0492 16965.1 112
147.0441 150837.5 999
157.0285 8833.8 58
174.0311 2290.1 15
175.0393 2523 16
203.0342 1760.2 11
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