ACCESSION: MSBNK-Keio_Univ-KO003190
RECORD_TITLE: Isoguvacine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0036-9000000000-22f0355a02b5d64800a0
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  30.300 143564.5 966
  40.900 29703.0 200
  43.000 39604.0 266
  43.200 24752.5 167
  43.800 14851.5 100
  55.300 84158.5 566
  61.200 44554.5 300
  65.100 64356.5 433
  68.700 19802.0 133
  76.800 148515.0 999
  81.000 14851.5 100
  82.200 24752.5 167
  91.100 59406.0 400
  93.000 29703.0 200
  95.200 19802.0 133
//