MassBank Record: KO001301



 Loganic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001301
RECORD_TITLE: Loganic acid; LC-ESI-QQ; MS2; CE:20 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 L043

CH$NAME: Loganate CH$NAME: Loganic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C16H24O10 CH$EXACT_MASS: 376.13695 CH$SMILES: OCC(C(O)1)OC([H])(OC(O2)C(C(C)3)C(CC(O)3)C(C(O)=O)=C2)C(O)C(O)1 CH$IUPAC: InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1 CH$LINK: CAS 22255-40-9 CH$LINK: CHEBI 30632 CH$LINK: KEGG C01512 CH$LINK: NIKKAJI J15.893C CH$LINK: PUBCHEM SID:4678
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 375 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-01t9-0159000000-5440021cd8782eef4438 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 69.400 29703.0 2 87.200 39604.0 2 89.300 297030.0 16 95.000 59406.0 3 99.000 356436.0 19 100.700 108911.0 6 106.900 148515.0 8 113.000 683169.0 36 118.800 564357.0 30 125.100 207921.0 11 131.100 84158.5 4 143.100 64356.5 3 149.300 99010.0 5 151.300 133663.5 7 161.100 311881.5 16 169.000 1900992.0 100 179.300 480198.5 25 213.200 14326747.0 757 281.400 34653.5 2 374.900 2995052.5 158 375.500 18915860.5 999 //