ACCESSION: MSBNK-Keio_Univ-KO001605
RECORD_TITLE: D-(+)-Pantothenic acid; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-014i-0090000000-4077cb3290a3d501c967
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  46.200 123762.5 1
  70.800 118812.0 1
  78.600 9901.0 1
  88.200 9475257.0 32
  93.200 183168.5 1
  114.700 876238.5 3
  129.300 9901.0 1
  146.400 1435645.0 5
  157.200 133663.5 1
  158.300 336634.0 1
  171.200 163366.5 1
  172.300 108911.0 1
  174.000 24752.5 1
  181.800 227723.0 1
  185.100 727723.5 2
  218.300 299599309.5 999
//