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MassBank Record: MSBNK-RIKEN_ReSpect-PS100603

D-Pantothenic acid hemicalcium salt, 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: MSBNK-RIKEN_ReSpect-PS100603
RECORD_TITLE: D-Pantothenic acid hemicalcium salt, 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 SIGMA, P2250.
COMMENT: PRIMe compound in-house ID N0064
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$NAME: D-Pantothenic acid hemicalcium salt
CH$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

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 220.29

PK$SPLASH: splash10-0006-9000000000-2926053702cd57c07753
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  29.0 2829.0 65
  30.0 8940.0 205
  42.0 1337.0 31
  43.0 13561.0 310
  45.0 1880.0 43
  56.0 1776.0 41
  57.0 4807.0 110
  59.0 3114.0 71
  69.0 2644.0 61
  71.0 2067.0 47
  72.0 12954.0 296
  73.0 1495.0 34
  74.0 1467.0 34
  85.0 7028.0 161
  87.0 1540.0 35
  89.0 10354.0 237
  90.0 43648.0 999
  95.0 2450.0 56
  97.0 1682.0 38
  98.0 7268.0 166
  103.0 3958.0 91
  124.0 3006.0 69
  202.0 2104.0 48
  220.0 2137.0 49
//

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