ACCESSION: MSBNK-RIKEN_ReSpect-PS125502
RECORD_TITLE: Deparal, Devaron, 7-Dehydrocholesterol activated, oleovitamin D3, (3beta,5Z,7E)-9,10-Secocholesta-5,7,10(19)-trien-3-ol, Calciol, Arachitol, Colecalciferol, Activated 7-dehydrocholesterol, CC, Cholecalciferol, FeraCol, Vitamin D3, Videkhol; 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 Wako, 224-00361 .
COMMENT: PRIMe compound in-house ID V0129
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$NAME: Deparal
CH$NAME: Devaron
CH$NAME: 7-Dehydrocholesterol activated
CH$NAME: oleovitamin D3
CH$NAME: (3beta,5Z,7E)-9,10-Secocholesta-5,7,10(19)-trien-3-ol
CH$NAME: Calciol
CH$NAME: Arachitol
CH$NAME: Colecalciferol
CH$NAME: Activated 7-dehydrocholesterol
CH$NAME: CC
CH$NAME: Cholecalciferol
CH$NAME: FeraCol
CH$NAME: Vitamin D3
CH$NAME: Videkhol
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Vitamin
CH$FORMULA: C₂₇H₄₄O
CH$EXACT_MASS: 384.648
CH$SMILES: CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
CH$IUPAC: InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3
CH$LINK: CAS 67-97-0
CH$LINK: KEGG C05443
CH$LINK: PUBCHEM CID:5280795
CH$LINK: INCHIKEY QYSXJUFSXHHAJI-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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 385.6

PK$SPLASH: splash10-000i-0109000000-093648495951e2de5614
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  81.0 1825.0 42
  90.0 1425.0 33
  107.0 3779.0 87
  109.0 2513.0 58
  121.0 2332.0 53
  133.0 2304.0 53
  159.0 1685.0 39
  177.0 1997.0 46
  247.0 1691.0 39
  259.0 3128.0 72
  367.0 6673.0 153
  368.0 3545.0 81
  384.0 3943.0 90
  385.0 43595.0 999
  386.0 20832.0 477
//