MassBank Record: KO001304



 Loganic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001304
RECORD_TITLE: Loganic acid; LC-ESI-QQ; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 375 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0aor-9300000000-51d73ee6cab94f4020be PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 43.300 84158.5 19 55.200 168317.0 38 57.100 148515.0 34 59.000 4376242.0 999 69.300 3772281.0 861 70.900 1519803.5 347 73.200 99010.0 23 81.000 158416.0 36 83.100 193069.5 44 85.000 663367.0 151 87.300 163366.5 37 89.200 1396041.0 319 90.700 14851.5 3 93.400 148515.0 34 95.100 1752477.0 400 97.300 118812.0 27 99.200 321782.5 73 100.900 549505.5 125 107.100 1133664.5 259 109.300 282178.5 64 113.100 1594061.0 364 118.900 297030.0 68 122.700 19802.0 5 124.800 168317.0 38 133.000 227723.0 52 135.800 84158.5 19 151.100 747525.5 171 169.100 69307.0 16 //