ACCESSION: MSBNK-RIKEN-PR100771
RECORD_TITLE: D-(-)-Gulono-gamma-lactone; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: D(-)-Gulono-gamma-lactone
CH$NAME: D(-)-Gulono-1,4-lactone
CH$NAME: D-(-)-Gulonic Acid gamma-Lactone
CH$NAME: gamma-Gulonolactone
CH$NAME: D-(-)-Gulono-gamma-lactone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₁₀O₆
CH$EXACT_MASS: 178.04774
CH$SMILES: OCC(O)C(O1)C(O)C(O)C(=O)1
CH$IUPAC: InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2
CH$LINK: CAS 6322-07-2
CH$LINK: CHEMSPIDER 144747
CH$LINK: KEGG C05410
CH$LINK: PUBCHEM CID:165105
CH$LINK: INCHIKEY SXZYCXMUPBBULW-UHFFFAOYSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 177.03994
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-9700000000-d21bd8f05ca67f9057fe
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  59.0159 16.88 447
  71.0148 26.11 691
  75.0110 9.898 262
  85.0297 10.67 282
  89.0251 15.42 408
  99.0080 12.96 343
  111.0065 6.31 167
  129.0201 23.81 630
  141.0181 9.024 239
  159.8837 3.635 96
  177.0399 37.76 999
//