MassBank Record: KO003698



 D-(+)-Pantothenic acid; LC-ESI-QQ; MS2; CE:40 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO003698
RECORD_TITLE: D-(+)-Pantothenic acid; LC-ESI-QQ; MS2; CE:40 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 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 220 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-01bc-9000000000-afcfa162e86332d3cfa2 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 42.900 782179.0 218 44.900 272277.5 76 46.700 29703.0 8 55.200 514852.0 144 57.100 1267328.0 354 59.000 673268.0 188 61.200 89109.0 25 65.100 103960.5 29 67.000 1737625.5 485 69.000 628713.5 175 69.900 3579211.5 999 72.200 3391092.5 946 72.900 678218.5 189 73.800 435644.0 122 77.000 34653.5 10 78.900 183168.5 51 81.100 381188.5 106 83.100 311881.5 87 85.400 1034654.5 289 90.100 2029705.0 567 91.300 396040.0 111 93.800 103960.5 29 94.900 1227724.0 343 96.100 633664.0 177 96.800 108911.0 30 97.900 1935645.5 540 99.200 74257.5 21 103.000 118812.0 33 106.300 29703.0 8 107.200 44554.5 12 108.900 29703.0 8 110.100 34653.5 10 112.300 108911.0 30 113.200 212871.5 59 114.300 24752.5 7 116.200 39604.0 11 119.100 19802.0 6 120.300 39604.0 11 124.300 1099011.0 307 128.800 39604.0 11 141.800 44554.5 12 142.100 227723.0 64 146.400 24752.5 7 149.400 14851.5 4 //