ACCESSION: MSBNK-Keio_Univ-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
CH$LINK: INCHIKEY JNNGEAWILNVFFD-CDJYTOATSA-N
CH$LINK: COMPTOX DTXSID80944913

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
//