ACCESSION: MSBNK-Keio_Univ-KO003697
RECORD_TITLE: D-(+)-Pantothenic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-006x-9200000000-475c18425c9352988ee1
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  41.000 44554.5 3
  43.000 445545.0 33
  44.900 222772.5 17
  48.100 64356.5 5
  55.000 183168.5 14
  57.200 896040.5 67
  59.200 915842.5 69
  60.100 39604.0 3
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  67.200 965347.5 72
  69.000 950496.0 71
  70.100 1158417.0 87
  70.900 54455.5 4
  72.000 6910898.0 519
  73.000 1103961.5 83
  73.900 475248.0 36
  79.100 39604.0 3
  81.200 193069.5 14
  83.000 376238.0 28
  85.200 3470300.5 261
  86.300 292079.5 22
  87.100 198020.0 15
  88.300 14851.5 1
  90.100 13306944.0 999
  91.000 495050.0 37
  95.000 1524754.0 114
  95.900 465347.0 35
  96.800 74257.5 6
  98.000 5039609.0 378
  99.100 128713.0 10
  99.800 450495.5 34
  101.800 34653.5 3
  103.100 1400991.5 105
  105.900 44554.5 3
  106.900 44554.5 3
  110.100 29703.0 2
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  113.100 1103961.5 83
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  124.000 5123767.5 385
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  133.000 19802.0 1
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  220.100 123762.5 9
//