ACCESSION: MSBNK-Keio_Univ-KO009182
RECORD_TITLE: D-(+)-Pantothenic acid; LC-ESI-IT; MS2; m/z: 220; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, 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$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70

MS$FOCUSED_ION: PRECURSOR_M/Z 220
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0f6x-9470000000-cfd10935dbbb59770f3f
PK$ANNOTATION: m/z struct. num formula mass
  72.1 0 1 C3H6NO 72.04494
  90.1 1 1 C3H8NO2 90.0555
  116.0 1 1 C4H6NO3 116.03477
  174.1 0 1 C8H16NO3 174.11302
  184.1 0 1 C9H14NO3 184.09737
  202.1 0 1 C9H16NO4 202.10793
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  65.2 19.25 1
  67.1 222.35 2
  69.2 402.20 3
  70.1 230.54 2
  71.0 32.03 1
  72.1 9440.75 64
  73.1 294.11 2
  74.1 293.92 2
  77.2 18.35 1
  79.2 13.25 1
  80.2 15.25 1
  81.2 28.93 1
  83.1 96.87 1
  84.0 69.89 1
  85.1 618.40 4
  86.2 356.74 2
  87.1 619.74 4
  90.1 146321.34 999
  91.0 9.03 1
  91.7 10.40 1
  95.1 566.67 4
  96.1 236.25 2
  98.0 2946.22 20
  98.9 10.68 1
  100.1 421.95 3
  101.2 42.86 1
  103.1 759.28 5
  107.0 211.43 1
  108.0 50.16 1
  112.1 161.50 1
  113.1 431.54 3
  114.1 29.73 1
  115.2 11.25 1
  116.0 10641.76 73
  117.2 42.58 1
  118.1 119.83 1
  119.0 4.18 1
  124.1 3290.22 22
  124.7 76.09 1
  128.0 33.18 1
  130.1 110.53 1
  131.1 569.68 4
  133.1 26.68 1
  134.1 12.15 1
  136.0 61.16 1
  138.0 245.41 2
  140.1 8.00 1
  140.9 5.65 1
  142.1 3074.58 21
  144.0 7.15 1
  145.1 9.83 1
  146.1 9.45 1
  147.1 14.35 1
  149.3 13.53 1
  150.1 7.58 1
  154.1 250.91 2
  156.1 1803.97 12
  158.1 14.95 1
  159.2 157.37 1
  160.1 403.25 3
  161.1 6.70 1
  162.1 29.98 1
  163.1 73.54 1
  164.1 55.98 1
  166.1 2509.67 17
  172.0 272.43 2
  173.2 433.98 3
  174.1 7880.98 54
  175.1 64.64 1
  176.1 46.66 1
  177.1 55.95 1
  178.0 43.51 1
  183.4 193.55 1
  184.1 38563.52 263
  184.9 32.13 1
  187.1 244.60 2
  188.1 130.86 1
  190.1 27.70 1
  190.9 25.58 1
  201.1 174.57 1
  202.1 133163.83 909
  203.0 559.76 4
  204.1 41.23 1
  204.9 78.73 1
  217.1 11.20 1
  219.3 67.61 1
  220.2 292.73 2
  221.2 26.48 1
  229.1 14.43 1
  230.2 94.47 1
  239.0 23.98 1
  264.2 15.20 1
  265.2 77.18 1
//