ACCESSION: MSBNK-Antwerp_Univ-METOX_P102402_F638
RECORD_TITLE: MEVALOLACTONE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+
DATE: 2021.12.13
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1024

CH$NAME: MEVALOLACTONE
CH$NAME: Mevalonolactone
CH$NAME: (4S)-4-hydroxy-4-methyloxan-2-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₆H₁₀O₃
CH$EXACT_MASS: 130.06299
CH$SMILES: C[C@]1(O)CCOC(=O)C1
CH$IUPAC: InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3/t6-/m0/s1
CH$LINK: PUBCHEM CID:5325923
CH$LINK: INCHIKEY JYVXNLLUYHCIIH-LURJTMIESA-N
CH$LINK: CHEMSPIDER 4483406

AC$INSTRUMENT: Agilent 6530 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-977
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.251 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 202.18
MS$FOCUSED_ION: PRECURSOR_M/Z 131.0703
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 45247
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 3.4.0

PK$SPLASH: splash10-01bc-9000000000-ab6b9a3788c1594f7b5c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  43.0171 C2H3O+ 1 43.0178 -17.15
  59.0504 C3H7O+ 1 59.0491 20.49
  69.0686 C5H9+ 1 69.0699 -18.83
  71.0477 C4H7O+ 1 71.0491 -19.81
  114.0693 C6H10O2+ 1 114.0675 15.85
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  43.0171 1105.3 746
  59.0504 68 45
  69.0686 1478.5 999
  71.0477 787.1 531
  114.0693 5.2 3
//