ACCESSION: MSBNK-HBM4EU-HB003476
RECORD_TITLE: Fulvic acid; 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 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$EXACT_MASS: 308.05322
CH$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 NEGATIVE
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 11.342 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$FOCUSED_ION: BASE_PEAK 307.0459
MS$FOCUSED_ION: PRECURSOR_M/Z 307.0459
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8037311.709473
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$SPLASH: splash10-0r00-0094000000-da00c49bf281af67a99d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0139 C2H3O2- 1 59.0139 1.01
  191.0342 C10H7O4- 1 191.035 -3.84
  203.035 C11H7O4- 1 203.035 -0.12
  221.0452 C11H9O5- 1 221.0455 -1.35
  233.0454 C12H9O5- 1 233.0455 -0.66
  245.0455 C13H9O5- 1 245.0455 -0.32
  247.0245 C12H7O6- 1 247.0248 -1.07
  263.056 C13H11O6- 1 263.0561 -0.39
  277.0363 C13H9O7- 1 277.0354 3.28
  289.0354 C14H9O7- 1 289.0354 0.11
  307.0456 C14H11O8- 1 307.0459 -1.05
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  59.0139 3049.2 4
  191.0342 5432.5 8
  203.035 502556.5 749
  221.0452 23991.8 35
  233.0454 52854.3 78
  245.0455 148055.2 220
  247.0245 35968.9 53
  263.056 463001.6 690
  277.0363 8673.9 12
  289.0354 38315.5 57
  307.0456 669685.7 999
//