ACCESSION: MSBNK-Keio_Univ-KO009184
RECORD_TITLE: D-(+)-Pantothenic acid; LC-ESI-IT; MS3; m/z: 220/116; [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: [MS2] KO009182

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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70/0.50

MS$FOCUSED_ION: PRECURSOR_M/Z 220/116
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0002-9000000000-2e8ea3caccf84a751bfb
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  55.2 4.46 3
  70.2 9.62 6
  72.2 51.16 29
  73.1 12.31 7
  74.1 120.43 69
  75.2 4.38 3
  88.1 2.62 2
  94.7 3.69 2
  97.2 4.31 2
  98.1 1735.26 999
  99.0 43.23 25
  99.9 1.08 1
  116.0 29.61 17
  133.3 3.31 2
  201.2 2.00 1
//