MassBank Record: KO001608

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D-(+)-Pantothenic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO001608
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: COMPTOX DTXSID9023417
CH$LINK: INCHIKEY GHOKWGTUZJEAQD-ZETCQYMHSA-N
CH$LINK: KEGG C00864
CH$LINK: NIKKAJI J4.242K
CH$LINK: PUBCHEM SID:4121

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 218
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-9000000000-a56de6ea4cc94ead9287
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  42.1 193070.0 9.0
  44.1 5683170.0 271.0
  46.1 84158.5 4.0
  59.2 1029700.0 49.0
  69.0 24752.5 1.0
  70.9 2.09753E7 999.0
  72.3 920793.0 44.0
  78.7 44554.5 2.0
  86.0 24752.5 1.0
  88.2 8801990.0 419.0
  92.5 39604.0 2.0
  98.0 415842.0 20.0
  99.0 6014860.0 286.0
  101.1 188119.0 9.0
  114.3 148515.0 7.0
  116.1 767328.0 37.0
  124.3 89109.0 4.0
  129.0 153466.0 7.0
  146.1 1475250.0 70.0
//