MassBank Record: MSBNK-Keio_Univ-KO003190
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
//