ACCESSION: MSBNK-HBM4EU-HB003069
RECORD_TITLE: Moniliformin; LC-ESI-ITFT; MS2; CE: 15%; 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 39

CH$NAME: Moniliformin
CH$NAME: 3-hydroxycyclobut-3-ene-1,2-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₄H₂O₃
CH$EXACT_MASS: 98.00039
CH$SMILES: C1=C(C(=O)C1=O)O
CH$IUPAC: InChI=1S/C4H2O3/c5-2-1-3(6)4(2)7/h1,5H
CH$LINK: CAS 31876-38-7
CH$LINK: KEGG C20592
CH$LINK: PUBCHEM CID:40452
CH$LINK: INCHIKEY KGPQKNJSZNXOPV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 36957
CH$LINK: COMPTOX DTXSID10185731

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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 1.232 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$FOCUSED_ION: BASE_PEAK 216.9756
MS$FOCUSED_ION: PRECURSOR_M/Z 96.9931
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 332479.6584473
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$SPLASH: splash10-0002-9000000000-04b2b52dfbe12a77309c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
96.9934 C4HO3- 1 96.9931 2.64
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
96.9934 10592321 999
//