MassBank Record: KO009182



 D-(+)-Pantothenic acid; LC-ESI-IT; MS2; m/z: 220; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO009182
RECORD_TITLE: D-(+)-Pantothenic acid; LC-ESI-IT; MS2; m/z: 220; [M+H]+
DATE: 2011.05.10 (2008.05.12)
AUTHORS: Ojima YInstitute for Advanced Biosciences, Keio Univ., Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., Soga TInstitute 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: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70
MS$FOCUSED_ION: PRECURSOR_M/Z 220 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-0f6x-9470000000-cfd10935dbbb59770f3f PK$ANNOTATION: m/z struct. num formula mass 202.1 0 1 C9H16NO4 202.10793 184.1 0 1 C9H14NO3 184.09737 174.1 0 1 C8H16NO3 174.11302 116.0 1 1 C4H6NO3 116.03477 90.1 1 1 C3H8NO2 90.0555 72.1 0 1 C3H6NO 72.04494 PK$NUM_PEAK: 93 PK$PEAK: m/z int. rel.int. 65.2 19.25 1 67.1 222.35 2 69.2 402.20 3 70.1 230.54 2 71.0 32.03 1 72.1 9440.75 64 73.1 294.11 2 74.1 293.92 2 77.2 18.35 1 79.2 13.25 1 80.2 15.25 1 81.2 28.93 1 83.1 96.87 1 84.0 69.89 1 85.1 618.40 4 86.2 356.74 2 87.1 619.74 4 90.1 146321.34 999 91.0 9.03 1 91.7 10.40 1 95.1 566.67 4 96.1 236.25 2 98.0 2946.22 20 98.9 10.68 1 100.1 421.95 3 101.2 42.86 1 103.1 759.28 5 107.0 211.43 1 108.0 50.16 1 112.1 161.50 1 113.1 431.54 3 114.1 29.73 1 115.2 11.25 1 116.0 10641.76 73 117.2 42.58 1 118.1 119.83 1 119.0 4.18 1 124.1 3290.22 22 124.7 76.09 1 128.0 33.18 1 130.1 110.53 1 131.1 569.68 4 133.1 26.68 1 134.1 12.15 1 136.0 61.16 1 138.0 245.41 2 140.1 8.00 1 140.9 5.65 1 142.1 3074.58 21 144.0 7.15 1 145.1 9.83 1 146.1 9.45 1 147.1 14.35 1 149.3 13.53 1 150.1 7.58 1 154.1 250.91 2 156.1 1803.97 12 158.1 14.95 1 159.2 157.37 1 160.1 403.25 3 161.1 6.70 1 162.1 29.98 1 163.1 73.54 1 164.1 55.98 1 166.1 2509.67 17 172.0 272.43 2 173.2 433.98 3 174.1 7880.98 54 175.1 64.64 1 176.1 46.66 1 177.1 55.95 1 178.0 43.51 1 183.4 193.55 1 184.1 38563.52 263 184.9 32.13 1 187.1 244.60 2 188.1 130.86 1 190.1 27.70 1 190.9 25.58 1 201.1 174.57 1 202.1 133163.83 909 203.0 559.76 4 204.1 41.23 1 204.9 78.73 1 217.1 11.20 1 219.3 67.61 1 220.2 292.73 2 221.2 26.48 1 229.1 14.43 1 230.2 94.47 1 239.0 23.98 1 264.2 15.20 1 265.2 77.18 1 //