MassBank Record: KO009183



 D-(+)-Pantothenic acid; LC-ESI-IT; MS3; m/z: 220/184; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO009183
RECORD_TITLE: D-(+)-Pantothenic acid; LC-ESI-IT; MS3; m/z: 220/184; [M+H]+
DATE: 2011.12.05 (2008.05.12)
AUTHORS: Ojima YInstitute for Advanced Biosciences, Keio Univ., Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., Soga TInstitute for Advanced Biosciences, Keio Univ., Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P032
COMMENT: [MS2] KO009182

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: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT AC$MASS_SPECTROMETRY: MS_TYPE MS3 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60/0.50
MS$FOCUSED_ION: PRECURSOR_M/Z 220/184 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-001l-1900000000-aec292f30e88ba4872e1 PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 55.2 19.69 6 57.3 87.99 29 65.2 6.23 2 67.2 10.54 3 69.2 55.06 18 72.1 55.77 18 73.1 53.07 17 74.2 5.08 2 79.2 4.61 2 82.8 12.00 4 84.3 22.00 7 85.1 152.59 50 86.2 487.02 159 87.2 1.61 1 95.1 71.76 23 96.1 40.92 13 97.0 0.85 1 98.2 3.15 1 99.1 0.77 1 100.1 60.00 20 104.2 1.85 1 112.1 43.92 14 113.1 66.14 22 114.1 35.69 12 123.1 3.61 1 124.1 326.13 107 125.1 12.84 4 130.1 7.15 2 131.0 9.84 3 138.1 18.84 6 141.3 71.53 23 142.1 1633.84 534 143.0 139.68 46 155.1 0.85 1 156.1 551.72 180 157.2 21.30 7 159.9 11.23 4 166.1 254.05 83 167.1 8.69 3 184.1 3054.73 999 185.1 940.58 308 202.2 4.38 1 213.1 4.92 2 //