MassBank MassBank Search Contents Download

MassBank Record: PS007103

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

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PS007103
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 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 220.27

PK$SPLASH: splash10-0006-9100000000-0a5902e1e8231d8ebd18
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  29.0 3939.0 88
  30.0 13917.0 312
  42.0 4663.0 104
  43.0 13235.0 296
  45.0 4242.0 95
  56.0 2160.0 48
  57.0 6911.0 155
  59.0 6389.0 143
  67.0 2257.0 51
  68.0 1453.0 33
  69.0 2921.0 65
  70.0 1387.0 31
  71.0 4733.0 106
  72.0 20789.0 465
  73.0 2498.0 56
  84.0 3298.0 74
  85.0 13604.0 305
  89.0 10833.0 243
  90.0 44616.0 999
  95.0 4229.0 95
  97.0 3390.0 76
  98.0 13452.0 301
  102.0 2431.0 54
  103.0 6022.0 135
  113.0 1616.0 36
  116.0 3839.0 86
  123.0 1850.0 41
  124.0 6132.0 137
  142.0 1823.0 41
  202.0 1729.0 39
  220.0 1967.0 44
//

Imprint Feedback
system version 2.1.8
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
Responsible: Dr. Tobias Schulze