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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)

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
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 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
//

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