MassBank Record: KO003697



 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: KO003697
RECORD_TITLE: D-(+)-Pantothenic acid; LC-ESI-QQ; MS2; CE:30 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 POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 220 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-006x-9200000000-475c18425c9352988ee1 PK$NUM_PEAK: 65 PK$PEAK: m/z int. rel.int. 41.000 44554.5 3 43.000 445545.0 33 44.900 222772.5 17 48.100 64356.5 5 55.000 183168.5 14 57.200 896040.5 67 59.200 915842.5 69 60.100 39604.0 3 65.200 34653.5 3 67.200 965347.5 72 69.000 950496.0 71 70.100 1158417.0 87 70.900 54455.5 4 72.000 6910898.0 519 73.000 1103961.5 83 73.900 475248.0 36 79.100 39604.0 3 81.200 193069.5 14 83.000 376238.0 28 85.200 3470300.5 261 86.300 292079.5 22 87.100 198020.0 15 88.300 14851.5 1 90.100 13306944.0 999 91.000 495050.0 37 95.000 1524754.0 114 95.900 465347.0 35 96.800 74257.5 6 98.000 5039609.0 378 99.100 128713.0 10 99.800 450495.5 34 101.800 34653.5 3 103.100 1400991.5 105 105.900 44554.5 3 106.900 44554.5 3 110.100 29703.0 2 111.500 54455.5 4 112.300 133663.5 10 113.100 1103961.5 83 114.500 39604.0 3 116.100 717822.5 54 117.300 14851.5 1 118.800 29703.0 2 124.000 5123767.5 385 126.700 14851.5 1 128.600 34653.5 3 129.900 103960.5 8 131.000 64356.5 5 133.000 19802.0 1 135.700 9901.0 1 142.200 1698021.5 127 143.300 59406.0 4 147.900 54455.5 4 156.100 183168.5 14 157.100 44554.5 3 160.200 227723.0 17 166.000 143564.5 11 170.500 44554.5 3 174.200 14851.5 1 184.200 594060.0 45 187.900 24752.5 2 202.400 603961.0 45 202.700 133663.5 10 204.400 74257.5 6 220.100 123762.5 9 //

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