ACCESSION: MSBNK-RIKEN_NPDepo-CB000203
RECORD_TITLE: Heteratisine; 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$NAME: Heteratisine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₂H₃₃NO₅
CH$EXACT_MASS: 391.512
CH$SMILES: CCN1C[C@]2(C)CC[C@H](OC)[C@@]34C5C[C@@H]6CC[C@@](O)(C5C(=O)O6)C([C@@H](O)C32)[C@@H]14
CH$IUPAC: InChI=1S/C22H33NO5/c1-4-23-10-20(2)7-6-13(27-3)22-12-9-11-5-8-21(26,14(12)19(25)28-11)15(18(22)23)16(24)17(20)22/h11-18,24,26H,4-10H2,1-3H3/t11-,12?,13-,14?,15?,16+,17?,18+,20-,21+,22-/m0/s1
CH$LINK: CAS 3328-84-5
CH$LINK: CHEMSPIDER 381771 390337 10207528 66211 10145867
CH$LINK: INCHIKEY YPSAOPXJHSESSR-MMOBYWJYSA-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$SPLASH: splash10-0006-0009000000-c174e3a9609d27322493
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  118.6000 152801.7969 25
  341.6000 166739.1719 27
  341.7000 185067.7500 30
  341.8000 228216.2813 37
  341.9000 222297.6563 36
  342.0000 213833.4219 35
  342.1000 215551.7188 35
  342.2000 217333.6406 36
  342.3000 389927.7813 65
  342.4000 136891.5781 22
  359.6000 131863.9375 21
  359.7000 182012.9844 30
  359.8000 185195.0000 30
  359.9000 199323.3125 32
  360.0000 187486.0781 30
  360.1000 228979.9688 38
  360.2000 227388.9219 37
  360.3000 241644.5000 40
  360.4000 151974.4531 24
  391.4000 928075.2500 157
  391.5000 3083274.5000 524
  391.6000 5064033.0000 862
  391.7000 5753010.5000 979
  391.8000 5795076.5000 986
  391.9000 5706998.0000 971
  392.0000 5865018.0000 998
  392.1000 5865527.0000 999
  392.2000 5524029.0000 940
  392.3000 5397766.0000 919
  392.4000 5147530.5000 876
  392.5000 4002439.7500 681
  392.6000 2928372.2500 498
  392.7000 2690419.0000 457
  392.8000 2368905.5000 402
  392.9000 2134388.5000 362
  393.0000 2158127.0000 366
  393.1000 2330593.2500 396
  393.2000 2330338.7500 396
  393.3000 2223422.0000 378
  393.4000 1994378.3750 339
  393.5000 1334295.0000 226
  393.6000 682612.3750 115
  393.7000 620689.6875 104
  393.8000 567104.0625 95
  393.9000 635390.7500 107
  394.0000 544002.3750 91
  394.1000 508299.7813 85
  394.2000 474952.0938 79
  394.3000 436194.7500 73
  394.4000 409783.6875 68
  394.5000 288675.1875 48
//