MassBank Record: KO003695



 D-(+)-Pantothenic acid; LC-ESI-QQ; MS2; CE:10 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO003695
RECORD_TITLE: D-(+)-Pantothenic acid; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (2007.07.07, 2011.05.10)
AUTHORS: Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P032

CH$NAME: Pantothenate CH$NAME: (R)-Pantothenate CH$NAME: Pantothenic acid CH$NAME: D-(+)-Pantothenic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C9H17NO5 CH$EXACT_MASS: 219.11067 CH$SMILES: OCC(C)(C)[C@@H](O)C(=O)NCCC(O)=O CH$IUPAC: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 CH$LINK: CAS 79-83-4 CH$LINK: CHEBI 7916 CH$LINK: KEGG C00864 CH$LINK: NIKKAJI J4.242K CH$LINK: PUBCHEM SID:4121 CH$LINK: INCHIKEY GHOKWGTUZJEAQD-ZETCQYMHSA-N
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 220 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-0090000000-d74155da6ca6fff432c5 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 85.100 24752.5 1 85.900 59406.0 1 90.000 2742577.0 16 91.100 391089.5 2 94.300 14851.5 1 97.800 19802.0 1 102.800 39604.0 1 104.200 277228.0 2 115.900 306931.0 2 124.400 74257.5 1 131.600 24752.5 1 140.900 54455.5 1 143.100 74257.5 1 145.500 34653.5 1 147.300 34653.5 1 148.200 108911.0 1 156.000 29703.0 1 156.900 34653.5 1 160.200 59406.0 1 162.100 113861.5 1 167.100 29703.0 1 169.900 74257.5 1 170.400 29703.0 1 172.000 64356.5 1 174.200 64356.5 1 184.100 980199.0 6 185.200 633664.0 4 188.000 277228.0 2 190.100 24752.5 1 202.200 5232678.5 31 203.300 2331685.5 14 220.300 167455613.0 999 238.400 29703.0 1 247.200 430693.5 3 248.600 59406.0 1 //