ACCESSION: MSBNK-HBM4EU-HB003729
RECORD_TITLE: (R)Semivioxanthin; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-0a4i-0090000000-7c5459968aa84715c8e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  183.08 C13H11O+ 1 183.0804 -2.35
  190.0624 C11H10O3+ 1 190.0624 -0.2
  197.0598 C13H9O2+ 1 197.0597 0.35
  198.0673 C13H10O2+ 1 198.0675 -1.26
  201.0909 C13H13O2+ 1 201.091 -0.46
  205.0859 C12H13O3+ 1 205.0859 0.02
  211.0753 C14H11O2+ 1 211.0754 -0.25
  214.0632 C13H10O3+ 1 214.0624 3.6
  225.055 C14H9O3+ 1 225.0546 1.65
  226.0627 C14H10O3+ 1 226.0624 1.04
  229.0859 C14H13O3+ 1 229.0859 -0.02
  239.0692 C15H11O3+ 1 239.0703 -4.67
  242.0571 C14H10O4+ 1 242.0574 -0.89
  247.0963 C14H15O4+ 1 247.0965 -0.94
  257.0808 C15H13O4+ 1 257.0808 -0.33
  275.0914 C15H15O5+ 1 275.0914 0.12
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  183.08 12834.4 17
  190.0624 3924.6 5
  197.0598 20354.4 27
  198.0673 6606.9 9
  201.0909 10007.7 13
  205.0859 9268.9 12
  211.0753 17844.3 24
  214.0632 7260.9 9
  225.055 10386.7 14
  226.0627 4532.6 6
  229.0859 220705.1 301
  239.0692 3203.2 4
  242.0571 20400.4 27
  247.0963 19683.4 26
  257.0808 730135.5 999
  275.0914 66609.1 91
//