ACCESSION: MSBNK-Keio_Univ-KO003698
RECORD_TITLE: D-(+)-Pantothenic acid; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-01bc-9000000000-afcfa162e86332d3cfa2
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  42.900 782179.0 218
  44.900 272277.5 76
  46.700 29703.0 8
  55.200 514852.0 144
  57.100 1267328.0 354
  59.000 673268.0 188
  61.200 89109.0 25
  65.100 103960.5 29
  67.000 1737625.5 485
  69.000 628713.5 175
  69.900 3579211.5 999
  72.200 3391092.5 946
  72.900 678218.5 189
  73.800 435644.0 122
  77.000 34653.5 10
  78.900 183168.5 51
  81.100 381188.5 106
  83.100 311881.5 87
  85.400 1034654.5 289
  90.100 2029705.0 567
  91.300 396040.0 111
  93.800 103960.5 29
  94.900 1227724.0 343
  96.100 633664.0 177
  96.800 108911.0 30
  97.900 1935645.5 540
  99.200 74257.5 21
  103.000 118812.0 33
  106.300 29703.0 8
  107.200 44554.5 12
  108.900 29703.0 8
  110.100 34653.5 10
  112.300 108911.0 30
  113.200 212871.5 59
  114.300 24752.5 7
  116.200 39604.0 11
  119.100 19802.0 6
  120.300 39604.0 11
  124.300 1099011.0 307
  128.800 39604.0 11
  141.800 44554.5 12
  142.100 227723.0 64
  146.400 24752.5 7
  149.400 14851.5 4
//