ACCESSION: MSBNK-HBM4EU-HB003950
RECORD_TITLE: Fulvic acid; LC-ESI-ITFT; MS2; CE: 30%; 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 140

CH$NAME: Fulvic acid
CH$NAME: 3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₂O₈
CH$EXACT_MASS: 308.0532
CH$SMILES: CC1(CC2=C(CO1)C(=O)C3=C(O2)C=C(C(=C3C(=O)O)O)O)O
CH$IUPAC: InChI=1S/C14H12O8/c1-14(20)3-8-5(4-21-14)11(16)9-7(22-8)2-6(15)12(17)10(9)13(18)19/h2,15,17,20H,3-4H2,1H3,(H,18,19)
CH$LINK: CAS 479-66-3
CH$LINK: PUBCHEM CID:5359407
CH$LINK: INCHIKEY FCYKAQOGGFGCMD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4514278

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 11.339 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$FOCUSED_ION: BASE_PEAK 309.0599
MS$FOCUSED_ION: PRECURSOR_M/Z 309.0605
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4191851.664062
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$SPLASH: splash10-001l-0091000000-a4876254ce17a0b241f2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  231.0285 C12H7O5+ 1 231.0288 -1.39
  249.039 C12H9O6+ 1 249.0394 -1.64
  291.0493 C14H11O7+ 1 291.0499 -2.26
  309.0598 C14H13O8+ 1 309.0605 -2.32
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  231.0285 438303.4 999
  249.039 30707.6 69
  291.0493 401621.4 915
  309.0598 170964.1 389
//