ACCESSION: MSBNK-Keio_Univ-KO003695
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 220
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0090000000-d74155da6ca6fff432c5
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  85.100 24752.5 1
  85.900 59406.0 1
  90.000 2742577.0 16
  91.100 391089.5 2
  94.300 14851.5 1
  97.800 19802.0 1
  102.800 39604.0 1
  104.200 277228.0 2
  115.900 306931.0 2
  124.400 74257.5 1
  131.600 24752.5 1
  140.900 54455.5 1
  143.100 74257.5 1
  145.500 34653.5 1
  147.300 34653.5 1
  148.200 108911.0 1
  156.000 29703.0 1
  156.900 34653.5 1
  160.200 59406.0 1
  162.100 113861.5 1
  167.100 29703.0 1
  169.900 74257.5 1
  170.400 29703.0 1
  172.000 64356.5 1
  174.200 64356.5 1
  184.100 980199.0 6
  185.200 633664.0 4
  188.000 277228.0 2
  190.100 24752.5 1
  202.200 5232678.5 31
  203.300 2331685.5 14
  220.300 167455613.0 999
  238.400 29703.0 1
  247.200 430693.5 3
  248.600 59406.0 1
//