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MassBank Record: KO001189

Isoguvacine; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO001189
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 126
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00or-8900000000-7f995a78ae5b27b1fab4
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  57.700 19802.0 3
  69.100 3727726.5 569
  79.800 29703.0 5
  82.000 702971.0 107
  93.100 99010.0 15
  96.900 1787130.5 273
  126.100 6544561.0 999
//

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