ACCESSION: MSBNK-Keio_Univ-KO003189
RECORD_TITLE: Isoguvacine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-03dm-9100000000-c3ba83eb25d5b97c3ee0
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  30.300 227723.0 821
  43.000 59406.0 214
  46.000 262376.5 945
  54.900 193069.5 696
  61.100 193069.5 696
  66.900 34653.5 125
  69.000 89109.0 321
  77.000 202970.5 731
  78.900 39604.0 143
  80.800 44554.5 161
  81.200 34653.5 125
  91.100 207921.0 749
  93.100 153465.5 553
  111.300 277228.0 999
  127.900 34653.5 125
//