ACCESSION: MSBNK-RIKEN_ReSpect-PS037903
RECORD_TITLE: alpha-D-lactobiose, Lac, (Gal(beta1-4)Glc) , alpha-Lactose monohydrate, beta-D-Gal-(1-4)-alpha-D-Glc, Milk sugar, 4-O-beta-D-Galactopyranosyl-alpha-D-glucose; 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, L3625.
COMMENT: PRIMe compound in-house ID 379
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$NAME: alpha-D-lactobiose
CH$NAME: Lac
CH$NAME: (Gal(beta1-4)Glc)
CH$NAME: alpha-Lactose monohydrate
CH$NAME: beta-D-Gal-(1-4)-alpha-D-Glc
CH$NAME: Milk sugar
CH$NAME: 4-O-beta-D-Galactopyranosyl-alpha-D-glucose
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Disaccharide
CH$FORMULA: C₁₂H₂₂O₁₁
CH$EXACT_MASS: 342.297
CH$SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
CH$IUPAC: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2
CH$LINK: CAS 63-42-3
CH$LINK: KEGG C00243
CH$LINK: PUBCHEM CID:84571
CH$LINK: INCHIKEY GUBGYTABKSRVRQ-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 343.37

PK$SPLASH: splash10-01ox-9800000000-fd33f3768a3e4e412717
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  85.0 16921.0 403
  90.0 4702.0 112
  91.0 41942.0 999
  97.0 2316.0 55
  103.0 1443.0 34
  127.0 1403.0 33
  144.0 2708.0 65
  145.0 20925.0 498
  161.0 1572.0 37
  162.0 4064.0 97
  163.0 29282.0 697
//