MassBank Record: MSBNK-RIKEN_ReSpect-PS007103
ACCESSION: MSBNK-RIKEN_ReSpect-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
//