MassBank Record: KO001605



 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: KO001605
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 218 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014i-0090000000-4077cb3290a3d501c967 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 46.200 123762.5 1 70.800 118812.0 1 78.600 9901.0 1 88.200 9475257.0 32 93.200 183168.5 1 114.700 876238.5 3 129.300 9901.0 1 146.400 1435645.0 5 157.200 133663.5 1 158.300 336634.0 1 171.200 163366.5 1 172.300 108911.0 1 174.000 24752.5 1 181.800 227723.0 1 185.100 727723.5 2 218.300 299599309.5 999 //