ACCESSION: MSBNK-Keio_Univ-KO001606
RECORD_TITLE: D-(+)-Pantothenic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 218
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000j-9520000000-21cefac627d830ed5bbf
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  32.400 24752.5 1
  44.400 29703.0 1
  46.100 99010.0 1
  59.300 113861.5 1
  71.000 4846539.5 51
  72.000 69307.0 1
  78.900 44554.5 1
  88.200 95688214.5 999
  93.000 138614.0 1
  97.800 34653.5 1
  99.000 638614.5 7
  101.100 460396.5 5
  114.800 386139.0 4
  116.200 1564358.0 16
  123.900 247525.0 3
  126.200 44554.5 1
  128.800 925743.5 10
  136.200 128713.0 1
  144.200 44554.5 1
  145.700 4336638.0 45
  146.200 47940642.0 501
  147.000 39604.0 1
  150.000 34653.5 1
  158.200 371287.5 4
  170.900 44554.5 1
  171.300 94059.5 1
  172.200 69307.0 1
  174.100 64356.5 1
  181.900 34653.5 1
  185.500 485149.0 5
  199.700 34653.5 1
  218.300 32712904.0 342
//