MassBank Record: MSBNK-Keio_Univ-KO003189
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
//