ACCESSION: MSBNK-HBM4EU-HB003730
RECORD_TITLE: (R)Semivioxanthin; LC-ESI-ITFT; MS2; CE: 60%; 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 79

CH$NAME: (R)Semivioxanthin
CH$NAME: 3-Methyl-7-methoxy-9,10-dihydroxy-3,4-dihydro-1H-naphtho[2,3-c]pyran-1-one
CH$NAME: 9,10-dihydroxy-7-methoxy-3-methyl-3,4-dihydrobenzo[g]isochromen-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₄O₅
CH$EXACT_MASS: 274.0841
CH$SMILES: CC1CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)O)OC
CH$IUPAC: InChI=1S/C15H14O5/c1-7-3-8-4-9-5-10(19-2)6-11(16)12(9)14(17)13(8)15(18)20-7/h4-7,16-17H,3H2,1-2H3
CH$LINK: CAS 70477-26-8
CH$LINK: PUBCHEM CID:10423455
CH$LINK: INCHIKEY BWNCKEBBYADFPQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8598883

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 21.708 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$FOCUSED_ION: BASE_PEAK 275.0918
MS$FOCUSED_ION: PRECURSOR_M/Z 275.0914
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3798762.154297
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$SPLASH: splash10-0a6r-0190000000-5c89a994a8659f6006ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  183.0805 C13H11O+ 1 183.0804 0.24
  190.0628 C11H10O3+ 1 190.0624 1.8
  197.0599 C13H9O2+ 1 197.0597 0.73
  198.0672 C13H10O2+ 1 198.0675 -1.57
  201.0912 C13H13O2+ 1 201.091 0.83
  205.0864 C12H13O3+ 1 205.0859 2.11
  211.0755 C14H11O2+ 1 211.0754 0.91
  214.0625 C13H10O3+ 1 214.0624 0.1
  225.0551 C14H9O3+ 1 225.0546 2.26
  226.0623 C14H10O3+ 1 226.0624 -0.79
  229.0859 C14H13O3+ 1 229.0859 0.04
  239.0697 C15H11O3+ 1 239.0703 -2.5
  242.0572 C14H10O4+ 1 242.0574 -0.58
  247.0953 C14H15O4+ 1 247.0965 -4.96
  257.0808 C15H13O4+ 1 257.0808 -0.33
  275.0916 C15H15O5+ 1 275.0914 0.79
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  183.0805 45452.7 123
  190.0628 6868.4 18
  197.0599 54601.4 148
  198.0672 17007.3 46
  201.0912 39556.6 107
  205.0864 10745.5 29
  211.0755 38579.6 104
  214.0625 31020 84
  225.0551 17610.7 47
  226.0623 10202.8 27
  229.0859 229050.1 621
  239.0697 7133.5 19
  242.0572 34881.4 94
  247.0953 5838.5 15
  257.0808 368434.5 999
  275.0916 8287.7 22
//