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MassBank Record: MSBNK-HBM4EU-HB003580

Fusapyrone; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-HBM4EU-HB003580
RECORD_TITLE: Fusapyrone; 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 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$EXACT_MASS: 606.3768
CH$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 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 26.680 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$FOCUSED_ION: BASE_PEAK 607.3855
MS$FOCUSED_ION: PRECURSOR_M/Z 607.3841
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6682809.754395
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$SPLASH: splash10-006t-0910000000-d31badebd9970e046df7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0649 C8H9O+ 1 121.0648 1.18
  145.1018 C11H13+ 1 145.1012 4.49
  147.0445 C9H7O2+ 1 147.0441 3.25
  149.0603 C9H9O2+ 1 149.0597 4.27
  167.0706 C9H11O3+ 1 167.0703 2.08
  173.0964 C12H13O+ 1 173.0961 1.75
  183.0797 C13H11O+ 1 183.0804 -4.26
  187.076 C12H11O2+ 1 187.0754 3.62
  195.065 C10H11O4+ 1 195.0652 -1.08
  201.0913 C13H13O2+ 1 201.091 1.59
  229.0867 C14H13O3+ 1 229.0859 3.44
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  121.0649 7198.4 822
  145.1018 2936.3 335
  147.0445 5589.7 638
  149.0603 8743.7 999
  167.0706 5878.3 671
  173.0964 3344.9 382
  183.0797 3113.4 355
  187.076 2458.5 280
  195.065 2257 257
  201.0913 2646.8 302
  229.0867 5584.6 638
//

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