ACCESSION: MSBNK-RIKEN_ReSpect-PS007102
RECORD_TITLE: Calcium (+)-pantothenate, D-Pantothenic Acid, (R)-Pantothenate, (R)-(+)-N-(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine, Vitamin B5; 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, 031-14161.
COMMENT: PRIMe compound in-house ID 71
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$NAME: Calcium (+)-pantothenate
CH$NAME: D-Pantothenic Acid
CH$NAME: (R)-Pantothenate
CH$NAME: (R)-(+)-N-(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine
CH$NAME: Vitamin B5
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Vitamin
CH$FORMULA: C₉H₁₇NO₅
CH$EXACT_MASS: 219.237
CH$SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O
CH$IUPAC: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)
CH$LINK: CAS 79-83-4
CH$LINK: KEGG C00864
CH$LINK: PUBCHEM CID:6613
CH$LINK: INCHIKEY GHOKWGTUZJEAQD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7047229

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 220.27

PK$SPLASH: splash10-006x-9240000000-00727eed83b4e047d599
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  72.0 15102.0 146
  85.0 6709.0 65
  87.0 3757.0 36
  89.0 23822.0 231
  90.0 103107.0 999
  98.0 4557.0 44
  103.0 14941.0 145
  115.0 4616.0 45
  116.0 11576.0 112
  124.0 4850.0 47
  184.0 12979.0 126
  201.0 4855.0 47
  202.0 18439.0 179
  219.0 10773.0 104
  220.0 50396.0 488
//