ACCESSION: MSBNK-RIKEN_ReSpect-PS054608
RECORD_TITLE: 4-O-beta-D-Galactopyranosyl-D-fructose, Lactulosa, Cephulac, Isolactose, Lactulose, 4-O-beta-D-Galactopyranosyl-D-fructofuranose, Chronulac, Gal(beta1-4)Fru, Laevolac, Bifiteral; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, L7877.
COMMENT: PRIMe compound in-house ID T0054
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: 4-O-beta-D-Galactopyranosyl-D-fructose
CH$NAME: Lactulosa
CH$NAME: Cephulac
CH$NAME: Isolactose
CH$NAME: Lactulose
CH$NAME: 4-O-beta-D-Galactopyranosyl-D-fructofuranose
CH$NAME: Chronulac
CH$NAME: Gal(beta1-4)Fru
CH$NAME: Laevolac
CH$NAME: Bifiteral
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Disaccharide
CH$FORMULA: C₁₂H₂₂O₁₁
CH$EXACT_MASS: 342.297
CH$SMILES: C(C1C(C(C(C(O1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O
CH$IUPAC: InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2
CH$LINK: CAS 576-08-9
CH$LINK: KEGG C07064
CH$LINK: PUBCHEM CID:11333
CH$LINK: INCHIKEY JCQLYHFGKNRPGE-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 341.33

PK$SPLASH: splash10-03di-0900000000-4c0aa8a707d4d9e56f71
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
161.0 119161.0 999
//