ACCESSION: MSBNK-HBM4EU-HB003731
RECORD_TITLE: (R)Semixanthomegnin; LC-ESI-ITFT; MS2; CE: 15%; R=7500; [M+H]+
DATE: 2021.10.11
AUTHORS: Laurent Debrauwer, Emilien L. Jamin, Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2021 by Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 80
CH$NAME: (R)Semixanthomegnin
CH$NAME: (3R)-3-Methyl-7-methoxy-10-hydroxy-3,4-dihydro-1H-naphtho[2,3-c]pyran-1,6,9-trione
CH$NAME: (3R)-10-hydroxy-7-methoxy-3-methyl-3,4-dihydrobenzo[g]isochromene-1,6,9-trione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H12O6
CH$EXACT_MASS: 288.0634
CH$SMILES: C[C@@H]1CC2=C(C(=C3C(=C2)C(=O)C(=CC3=O)OC)O)C(=O)O1
CH$IUPAC: InChI=1S/C15H12O6/c1-6-3-7-4-8-12(14(18)11(7)15(19)21-6)9(16)5-10(20-2)13(8)17/h4-6,18H,3H2,1-2H3/t6-/m1/s1
CH$LINK: CAS
23820-80-6
CH$LINK: PUBCHEM
CID:11312257
CH$LINK: INCHIKEY
YPJWDOQDLYENRC-ZCFIWIBFSA-N
CH$LINK: CHEMSPIDER
9487225
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 1.9 um 100 x 2.1 mm Thermo Fisher Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 30 min, 0/100 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.340 min
AC$CHROMATOGRAPHY: SOLVENT A water with 5% methanol and 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% acetic acid
MS$FOCUSED_ION: BASE_PEAK 289.0701
MS$FOCUSED_ION: PRECURSOR_M/Z 289.0707
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4657255.925293
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.2.0
PK$SPLASH: splash10-00dl-0090000000-ecc6bacc5f9b869935bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
128.0625 C10H8+ 1 128.0621 3.26
159.0437 C10H7O2+ 1 159.0441 -2.52
169.065 C12H9O+ 1 169.0648 1.5
187.0384 C11H7O3+ 1 187.039 -2.78
197.0591 C13H9O2+ 1 197.0597 -3.14
200.0461 C12H8O3+ 1 200.0468 -3.63
201.0546 C12H9O3+ 1 201.0546 -0.34
211.0391 C13H7O3+ 1 211.039 0.44
215.0698 C13H11O3+ 1 215.0703 -2.18
225.0539 C14H9O3+ 1 225.0546 -3.37
228.041 C13H8O4+ 1 228.0417 -2.94
243.0648 C14H11O4+ 1 243.0652 -1.76
271.0594 C15H11O5+ 1 271.0601 -2.62
289.0699 C15H13O6+ 1 289.0707 -2.54
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
128.0625 3097 5
159.0437 25910.1 45
169.065 5382.8 9
187.0384 15292.1 26
197.0591 16547 28
200.0461 5113.7 8
201.0546 9003.4 15
211.0391 13915.8 24
215.0698 117766.6 204
225.0539 5571.7 9
228.041 9404.1 16
243.0648 349490.8 607
271.0594 574275.1 999
289.0699 21479 37
//
