ACCESSION: MSBNK-Keio_Univ-KO003699
RECORD_TITLE: D-(+)-Pantothenic acid; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-014i-9000000000-421f28522574e5fa8eae
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  41.000 341584.5 151
  42.300 39604.0 18
  43.000 589109.5 261
  45.100 108911.0 48
  53.200 29703.0 13
  55.300 673268.0 299
  56.100 410891.5 182
  57.200 341584.5 151
  59.000 267327.0 119
  65.200 217822.0 97
  67.300 1173268.5 520
  67.900 59406.0 26
  68.900 178218.0 79
  69.900 2252477.5 999
  72.000 613862.0 272
  72.700 207921.0 92
  74.000 89109.0 40
  79.200 153465.5 68
  79.900 74257.5 33
  81.100 232673.5 103
  82.900 99010.0 44
  84.900 133663.5 59
  90.000 113861.5 50
  90.900 217822.0 97
  94.400 29703.0 13
  95.100 217822.0 97
  96.000 232673.5 103
  97.200 84158.5 37
  98.000 163366.5 72
  105.200 44554.5 20
  109.000 19802.0 9
  117.000 14851.5 7
  123.800 99010.0 44
  127.900 39604.0 18
//