ACCESSION: MSBNK-Keio_Univ-KO001303
RECORD_TITLE: Loganic acid; LC-ESI-QQ; MS2; CE:40 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 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 375
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0i09-9700000000-9eb41a8cb6cfae95c654
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  43.200 29703.0 7
  57.300 74257.5 18
  59.100 2272279.5 563
  69.000 3019805.0 749
  71.000 1173268.5 291
  72.700 108911.0 27
  81.300 94059.5 23
  83.200 99010.0 25
  85.000 292079.5 72
  87.300 287129.0 71
  89.200 3148518.0 781
  93.400 237624.0 59
  95.100 2193071.5 544
  96.800 64356.5 16
  99.000 737624.5 183
  100.900 1153466.5 286
  107.000 1143565.5 284
  109.400 222772.5 55
  113.100 4029707.0 999
  119.200 1400991.5 347
  121.300 54455.5 14
  122.700 29703.0 7
  123.100 49505.0 12
  124.800 514852.0 128
  130.600 44554.5 11
  133.100 178218.0 44
  135.700 79208.0 20
  139.500 34653.5 9
  151.200 1891091.0 469
  169.200 1371288.5 340
  178.600 19802.0 5
  213.300 396040.0 98
//