ACCESSION: MSBNK-Keio_Univ-KO009183
RECORD_TITLE: D-(+)-Pantothenic acid; LC-ESI-IT; MS3; m/z: 220/184; [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 0.60/0.50

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

PK$SPLASH: splash10-001l-1900000000-aec292f30e88ba4872e1
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  55.2 19.69 6
  57.3 87.99 29
  65.2 6.23 2
  67.2 10.54 3
  69.2 55.06 18
  72.1 55.77 18
  73.1 53.07 17
  74.2 5.08 2
  79.2 4.61 2
  82.8 12.00 4
  84.3 22.00 7
  85.1 152.59 50
  86.2 487.02 159
  87.2 1.61 1
  95.1 71.76 23
  96.1 40.92 13
  97.0 0.85 1
  98.2 3.15 1
  99.1 0.77 1
  100.1 60.00 20
  104.2 1.85 1
  112.1 43.92 14
  113.1 66.14 22
  114.1 35.69 12
  123.1 3.61 1
  124.1 326.13 107
  125.1 12.84 4
  130.1 7.15 2
  131.0 9.84 3
  138.1 18.84 6
  141.3 71.53 23
  142.1 1633.84 534
  143.0 139.68 46
  155.1 0.85 1
  156.1 551.72 180
  157.2 21.30 7
  159.9 11.23 4
  166.1 254.05 83
  167.1 8.69 3
  184.1 3054.73 999
  185.1 940.58 308
  202.2 4.38 1
  213.1 4.92 2
//