ACCESSION: MSBNK-Keio_Univ-KO009186
RECORD_TITLE: D-(+)-Pantothenic acid; LC-ESI-IT; MS4; m/z: 220/184/166; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P032
COMMENT: [MS3] KO009183

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$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS4
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60/0.50/0.40

MS$FOCUSED_ION: PRECURSOR_M/Z 220/184/166
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-014i-0900000000-9451149a52a6fe2ba3a8
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  65.2 4.89 45
  95.1 10.95 101
  124.1 32.98 305
  125.0 2.19 20
  166.0 107.90 999
  167.1 44.90 416
//