MassBank Record: KO003699



 D-(+)-Pantothenic acid; LC-ESI-QQ; MS2; CE:50 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO003699
RECORD_TITLE: D-(+)-Pantothenic acid; LC-ESI-QQ; MS2; CE:50 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 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 220 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-9000000000-421f28522574e5fa8eae PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 41.000 341584.5 151 42.300 39604.0 18 43.000 589109.5 261 45.100 108911.0 48 53.200 29703.0 13 55.300 673268.0 299 56.100 410891.5 182 57.200 341584.5 151 59.000 267327.0 119 65.200 217822.0 97 67.300 1173268.5 520 67.900 59406.0 26 68.900 178218.0 79 69.900 2252477.5 999 72.000 613862.0 272 72.700 207921.0 92 74.000 89109.0 40 79.200 153465.5 68 79.900 74257.5 33 81.100 232673.5 103 82.900 99010.0 44 84.900 133663.5 59 90.000 113861.5 50 90.900 217822.0 97 94.400 29703.0 13 95.100 217822.0 97 96.000 232673.5 103 97.200 84158.5 37 98.000 163366.5 72 105.200 44554.5 20 109.000 19802.0 9 117.000 14851.5 7 123.800 99010.0 44 127.900 39604.0 18 //