ACCESSION: MSBNK-HBM4EU-HB003060
RECORD_TITLE: Fusapyrone; LC-ESI-ITFT; MS2; CE: 40%; 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 36

CH$NAME: Fusapyrone
CH$NAME: 3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[3-hydroxy-8-(hydroxymethyl)-2,6,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]pyran-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃₄H₅₄O₉
CH$EXACT_MASS: 606.37678
CH$SMILES: CCCCCCC(C)CC(=CC(CO)C=C(C)C=CC(C(C)(C)C1=CC(=C(C(=O)O1)C2C(C(CC(O2)CO)O)O)O)O)C
CH$IUPAC: InChI=1S/C34H54O9/c1-7-8-9-10-11-21(2)14-23(4)16-24(19-35)15-22(3)12-13-28(39)34(5,6)29-18-26(37)30(33(41)43-29)32-31(40)27(38)17-25(20-36)42-32/h12-13,15-16,18,21,24-25,27-28,31-32,35-40H,7-11,14,17,19-20H2,1-6H3
CH$LINK: CAS 156856-31-4
CH$LINK: PUBCHEM CID:76169512
CH$LINK: INCHIKEY HEECQDWUNPZALD-UHFFFAOYSA-N

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 26.686 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$FOCUSED_ION: BASE_PEAK 605.3697
MS$FOCUSED_ION: PRECURSOR_M/Z 605.3695
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11428974.63452
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$SPLASH: splash10-0a4i-0210019000-9fa29741d8ab40a554c1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  133.066 C9H9O- 1 133.0659 0.96
  151.0766 C9H11O2- 1 151.0765 0.97
  195.0664 C10H11O4- 1 195.0663 0.67
  298.1048 C14H18O7- 1 298.1058 -3.28
  299.1136 C14H19O7- 1 299.1136 -0.16
  501.3222 C30H45O6- 1 501.3222 0.05
  605.3694 C34H53O9- 1 605.3695 -0.15
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  133.066 2852.7 21
  151.0766 27041.4 205
  195.0664 13644.1 103
  298.1048 5890.1 44
  299.1136 15946.7 120
  501.3222 25261.5 191
  605.3694 131741.6 999
//