MassBank Record: KO003696



 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: KO003696
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$LINK: INCHIKEY GHOKWGTUZJEAQD-ZETCQYMHSA-N
AC$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 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 220 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-9560000000-663aa7cea0b521907df1 PK$NUM_PEAK: 71 PK$PEAK: m/z int. rel.int. 44.800 29703.0 1 57.400 143564.5 5 59.100 123762.5 4 59.300 44554.5 1 66.600 74257.5 2 69.200 569307.5 18 69.900 64356.5 2 71.100 39604.0 1 72.100 2846537.5 92 72.900 252475.5 8 75.600 19802.0 1 80.700 84158.5 3 83.300 128713.0 4 85.200 1876239.5 60 86.400 188119.0 6 87.200 747525.5 24 90.000 31074288.5 999 91.100 534654.0 17 91.900 24752.5 1 94.900 747525.5 24 96.400 59406.0 2 96.800 123762.5 4 97.800 2123764.5 68 100.100 693070.0 22 101.200 29703.0 1 102.900 2851488.0 92 104.000 133663.5 4 104.800 29703.0 1 111.300 44554.5 1 112.000 59406.0 2 113.100 668317.5 21 114.700 29703.0 1 116.100 4544559.0 146 118.300 24752.5 1 124.200 2267329.0 73 127.400 49505.0 2 128.200 49505.0 2 130.100 148515.0 5 130.800 331683.5 11 131.900 103960.5 3 132.400 19802.0 1 134.800 14851.5 1 137.900 34653.5 1 141.200 29703.0 1 142.200 1757427.5 56 142.900 54455.5 2 145.000 34653.5 1 147.900 39604.0 1 148.900 9901.0 1 153.900 64356.5 2 156.300 287129.0 9 156.600 69307.0 2 158.400 19802.0 1 160.100 589109.5 19 166.400 816832.5 26 169.700 54455.5 2 171.500 49505.0 2 172.200 54455.5 2 172.500 34653.5 1 174.200 960397.0 31 177.200 9901.0 1 184.200 6618818.5 213 185.200 252475.5 8 188.400 89109.0 3 188.700 19802.0 1 202.300 13891103.0 447 203.100 519802.5 17 204.700 34653.5 1 220.200 15014866.5 483 247.100 84158.5 3 247.800 34653.5 1 //