ACCESSION: MSBNK-Keio_Univ-KO009185
RECORD_TITLE: D-(+)-Pantothenic acid; LC-ESI-IT; MS4; m/z: 220/184/142; [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$FOCUSED_ION: PRECURSOR_M/Z 220/184/142
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-000i-9100000000-913424c9fa22ad91c770
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  57.2 36.55 107
  69.2 24.30 71
  84.2 10.90 32
  85.2 51.48 151
  86.2 340.24 999
  87.2 8.59 25
  96.2 15.30 45
  98.2 14.19 42
  99.2 14.60 43
  100.0 12.52 37
  113.0 31.80 93
  114.1 23.84 70
  115.2 2.90 9
  142.1 10.09 30
  143.0 9.30 27
//