ACCESSION: MSBNK-Keio_Univ-KO003187
RECORD_TITLE: Isoguvacine; LC-ESI-QQ; MS2; CE:10 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 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$SMILES: OC(=O)C(C1)N=CCC1
CH$IUPAC: InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)
CH$LINK: CAS 3038-89-9
CH$LINK: CHEBI 16987
CH$LINK: KEGG C00450
CH$LINK: PUBCHEM SID:3738
CH$LINK: INCHIKEY CSDPVAKVEWETFG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50952722

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 10 V

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

PK$SPLASH: splash10-004i-2900000000-359c13aea0b555f15fdd
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  22.800 44554.5 1
  36.100 64356.5 1
  46.000 876238.5 10
  50.100 613862.0 7
  54.100 94059.5 1
  54.900 54455.5 1
  60.900 495050.0 6
  64.300 539604.5 6
  67.200 14851.5 1
  68.400 29703.0 1
  73.500 39604.0 1
  74.300 14851.5 1
  78.000 20321802.5 237
  79.100 49505.0 1
  83.000 84158.5 1
  91.700 29703.0 1
  92.000 54455.5 1
  93.200 69307.0 1
  96.000 202970.5 2
  109.900 242574.5 3
  111.300 8707929.5 102
  128.100 85608996.5 999
  146.200 74257.5 1
//