MassBank Record: KO001606



 D-(+)-Pantothenic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001606
RECORD_TITLE: D-(+)-Pantothenic acid; LC-ESI-QQ; MS2; CE:20 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$LINK: INCHIKEY GHOKWGTUZJEAQD-ZETCQYMHSA-N CH$LINK: COMPTOX DTXSID9023417
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 218 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000j-9520000000-21cefac627d830ed5bbf PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 32.400 24752.5 1 44.400 29703.0 1 46.100 99010.0 1 59.300 113861.5 1 71.000 4846539.5 51 72.000 69307.0 1 78.900 44554.5 1 88.200 95688214.5 999 93.000 138614.0 1 97.800 34653.5 1 99.000 638614.5 7 101.100 460396.5 5 114.800 386139.0 4 116.200 1564358.0 16 123.900 247525.0 3 126.200 44554.5 1 128.800 925743.5 10 136.200 128713.0 1 144.200 44554.5 1 145.700 4336638.0 45 146.200 47940642.0 501 147.000 39604.0 1 150.000 34653.5 1 158.200 371287.5 4 170.900 44554.5 1 171.300 94059.5 1 172.200 69307.0 1 174.100 64356.5 1 181.900 34653.5 1 185.500 485149.0 5 199.700 34653.5 1 218.300 32712904.0 342 //

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