ACCESSION: MSBNK-RIKEN_NPDepo-CB000196
RECORD_TITLE: Flaconitine; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Terpenoid alkaloids, Diterpene alkaloid, Aconitum alkaloid

CH$NAME: Flaconitine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₃₆H₄₉NO₁₂
CH$EXACT_MASS: 687.7914
CH$SMILES: CCN1C[C@@]2(COC)C3[C@@H](OC)[C@H]4C1[C@@]3(C1C[C@]3(O)[C@@H](OC)[C@H](O)[C@@]4(OC(C)=O)C1[C@H]3OC(=O)c1ccccc1)[C@@H](OC)C[C@H]2OC(C)=O
CH$IUPAC: InChI=1S/C36H49NO12/c1-8-37-16-33(17-43-4)22(47-18(2)38)14-23(44-5)35-21-15-34(42)30(48-32(41)20-12-10-9-11-13-20)24(21)36(49-19(3)39,29(40)31(34)46-7)25(28(35)37)26(45-6)27(33)35/h9-13,21-31,40,42H,8,14-17H2,1-7H3/t21?,22-,23+,24?,25+,26+,27?,28?,29+,30-,31+,33+,34-,35+,36-/m1/s1
CH$LINK: CAS 77181-26-1
CH$LINK: CHEMSPIDER 48391 10226901
CH$LINK: INCHIKEY RIPYIJVYDYCPKW-YGLHNUDVSA-N

AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0100009000-047d1c6d2f537d380f46
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  100.4000 289010.9063 104
  100.5000 486946.5625 177
  100.6000 532724.3750 194
  100.7000 633750.9375 231
  100.8000 743563.0000 271
  100.9000 802449.4375 293
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  101.3000 671155.8125 244
  101.4000 495868.7500 180
  101.5000 163207.7188 58
  627.6000 72407.1250 25
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  627.8000 98075.6328 34
  627.9000 129989.6719 46
  628.0000 143235.7188 51
  628.1000 117635.8438 42
  628.2000 114204.2266 40
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  628.4000 75152.4375 26
  671.8000 73162.0938 25
  671.9000 70622.6719 24
  672.0000 61769.1211 21
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  691.3000 72681.6641 25
//