ACCESSION: MSBNK-Keio_Univ-KO003188
RECORD_TITLE: Isoguvacine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2012.10.22)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID I015

CH$NAME: Isoguvacine
CH$NAME: 2,3,4,5-Tetrahydropyridine-2-carboxylate
CH$NAME: delta1-Piperideine-6-L-carboxylate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₉NO₂
CH$EXACT_MASS: 127.06333
CH$SMILES: OC(=O)C(C1)=CCNC1
CH$IUPAC: InChI=1S/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9)
CH$LINK: CAS 3038-89-9
CH$LINK: CHEBI 16987
CH$LINK: KEGG C00450
CH$LINK: PUBCHEM SID:3738
CH$LINK: INCHIKEY KRVDMABBKYMBHG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30214855

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$FOCUSED_ION: PRECURSOR_M/Z 128
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-2900000000-ac7f6023e800fb3d3cc9
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  15.500 24752.5 4
  30.200 173267.5 30
  36.000 29703.0 5
  40.200 14851.5 3
  46.200 450495.5 77
  49.300 54455.5 9
  61.000 415842.0 71
  69.100 64356.5 11
  74.200 19802.0 3
  76.700 59406.0 10
  78.200 44554.5 8
  81.900 34653.5 6
  82.900 89109.0 15
  85.800 19802.0 3
  90.800 108911.0 19
  93.000 405941.0 70
  96.000 44554.5 8
  111.300 2876240.5 494
  128.000 5816837.5 999
//