MassBank Record: KO001607



 D-(+)-Pantothenic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001607
RECORD_TITLE: D-(+)-Pantothenic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, 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
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 218 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000j-9400000000-d7cac2e845877b5d4c45 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 44.200 2212873.5 61 46.000 59406.0 2 59.100 732674.0 20 59.800 39604.0 1 71.000 17851503.0 490 72.200 826733.5 23 74.000 64356.5 2 79.100 59406.0 2 85.800 19802.0 1 88.200 36396076.0 999 88.700 1059407.0 29 98.000 410891.5 11 99.200 5940600.0 163 101.100 1376239.0 38 107.200 29703.0 1 114.500 69307.0 2 116.300 4608915.5 127 123.900 118812.0 3 125.200 19802.0 1 125.800 89109.0 2 127.900 54455.5 1 128.900 1415843.0 39 144.200 34653.5 1 145.100 34653.5 1 146.100 21881210.0 601 157.100 29703.0 1 158.300 148515.0 4 170.800 34653.5 1 185.000 99010.0 3 218.200 163366.5 4 //