MassBank Record: KO001302



 Loganic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001302
RECORD_TITLE: Loganic acid; LC-ESI-QQ; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 375 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03xr-3940000000-09bc829625c0dc07292a PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 59.200 445545.0 52 69.300 1103961.5 130 71.100 470297.5 55 80.900 29703.0 3 85.200 64356.5 8 86.900 188119.0 22 89.000 2772280.0 326 93.200 128713.0 15 95.200 940595.0 111 99.100 1386140.0 163 100.700 1163367.5 137 107.100 772278.0 91 109.200 123762.5 15 113.000 5153470.5 607 118.900 3123765.5 368 123.600 29703.0 3 125.000 930694.0 110 130.600 113861.5 13 131.300 49505.0 6 132.900 84158.5 10 139.200 19802.0 2 143.300 143564.5 17 149.300 222772.5 26 151.400 1460397.5 172 158.900 44554.5 5 161.000 198020.0 23 169.100 5188124.0 611 179.400 198020.0 23 195.100 59406.0 7 213.200 8485157.0 999 254.900 39604.0 5 375.500 792080.0 93 //