MassBank Record: KO001607

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D-(+)-Pantothenic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

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

ACCESSION: KO001607
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$EXACT_MASS: 219.110669999999998935891198925673961639404296875
CH$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 30 V

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

PK$SPLASH: splash10-000j-9400000000-d7cac2e845877b5d4c45
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  44.200 2212873.5 61
  46.000 59406.0 2
  59.100 732674.0 20
  59.800 39604.0 1
  71.000 17851503.0 490
  72.200 826733.5 23
  74.000 64356.5 2
  79.100 59406.0 2
  85.800 19802.0 1
  88.200 36396076.0 999
  88.700 1059407.0 29
  98.000 410891.5 11
  99.200 5940600.0 163
  101.100 1376239.0 38
  107.200 29703.0 1
  114.500 69307.0 2
  116.300 4608915.5 127
  123.900 118812.0 3
  125.200 19802.0 1
  125.800 89109.0 2
  127.900 54455.5 1
  128.900 1415843.0 39
  144.200 34653.5 1
  145.100 34653.5 1
  146.100 21881210.0 601
  157.100 29703.0 1
  158.300 148515.0 4
  170.800 34653.5 1
  185.000 99010.0 3
  218.200 163366.5 4
//