ACCESSION: MSBNK-Keio_Univ-KO003696
RECORD_TITLE: D-(+)-Pantothenic acid; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-0006-9560000000-663aa7cea0b521907df1
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  44.800 29703.0 1
  57.400 143564.5 5
  59.100 123762.5 4
  59.300 44554.5 1
  66.600 74257.5 2
  69.200 569307.5 18
  69.900 64356.5 2
  71.100 39604.0 1
  72.100 2846537.5 92
  72.900 252475.5 8
  75.600 19802.0 1
  80.700 84158.5 3
  83.300 128713.0 4
  85.200 1876239.5 60
  86.400 188119.0 6
  87.200 747525.5 24
  90.000 31074288.5 999
  91.100 534654.0 17
  91.900 24752.5 1
  94.900 747525.5 24
  96.400 59406.0 2
  96.800 123762.5 4
  97.800 2123764.5 68
  100.100 693070.0 22
  101.200 29703.0 1
  102.900 2851488.0 92
  104.000 133663.5 4
  104.800 29703.0 1
  111.300 44554.5 1
  112.000 59406.0 2
  113.100 668317.5 21
  114.700 29703.0 1
  116.100 4544559.0 146
  118.300 24752.5 1
  124.200 2267329.0 73
  127.400 49505.0 2
  128.200 49505.0 2
  130.100 148515.0 5
  130.800 331683.5 11
  131.900 103960.5 3
  132.400 19802.0 1
  134.800 14851.5 1
  137.900 34653.5 1
  141.200 29703.0 1
  142.200 1757427.5 56
  142.900 54455.5 2
  145.000 34653.5 1
  147.900 39604.0 1
  148.900 9901.0 1
  153.900 64356.5 2
  156.300 287129.0 9
  156.600 69307.0 2
  158.400 19802.0 1
  160.100 589109.5 19
  166.400 816832.5 26
  169.700 54455.5 2
  171.500 49505.0 2
  172.200 54455.5 2
  172.500 34653.5 1
  174.200 960397.0 31
  177.200 9901.0 1
  184.200 6618818.5 213
  185.200 252475.5 8
  188.400 89109.0 3
  188.700 19802.0 1
  202.300 13891103.0 447
  203.100 519802.5 17
  204.700 34653.5 1
  220.200 15014866.5 483
  247.100 84158.5 3
  247.800 34653.5 1
//