ACCESSION: MSBNK-RIKEN_NPDepo-CB000060
RECORD_TITLE: Convoline; 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: Alkaloids derived from ornithine, Tropane alkaloids

CH$NAME: Convoline
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₆H₂₁NO₅
CH$EXACT_MASS: 307.3495
CH$SMILES: COc1ccc(C(=O)OC2C[C@@H]3CC[C@H](C2)N3O)cc1OC
CH$IUPAC: InChI=1S/C16H21NO5/c1-20-14-6-3-10(7-15(14)21-2)16(18)22-13-8-11-4-5-12(9-13)17(11)19/h3,6-7,11-13,19H,4-5,8-9H2,1-2H3/t11-,12+,13?
CH$LINK: CAS 89783-61-9
CH$LINK: CHEMSPIDER 391304
CH$LINK: INCHIKEY QKXIPWXFQDIWOM-FUNVUKJBSA-N
CH$LINK: PUBCHEM CID:933382

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$SPLASH: splash10-0a4i-0209000000-817c049bdce8f95959a9
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  100.6000 492458.0313 97
  100.7000 992545.0625 196
  100.8000 1302586.3750 258
  100.9000 1408087.5000 279
  101.0000 1300881.2500 258
  101.1000 1246941.5000 247
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  101.3000 818340.2500 162
  101.4000 619768.5625 122
  101.5000 175820.1719 34
  125.5000 305823.0625 59
  125.6000 378789.7813 74
  125.7000 472219.5938 93
  125.8000 507401.5313 100
  125.9000 627083.1875 123
  126.0000 498426.5625 98
  126.1000 501971.6875 99
  126.2000 419356.7813 82
  126.3000 433268.0938 85
  126.4000 384578.6563 75
  126.5000 275667.0625 53
  126.6000 122598.4844 23
  307.4000 559636.0625 110
  307.5000 1868819.0000 371
  307.6000 3187067.0000 633
  307.7000 3796873.2500 755
  307.8000 3899098.5000 775
  307.9000 4075457.2500 810
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  308.3000 4016446.5000 799
  308.4000 5019134.0000 999
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  309.9000 135881.4688 26
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  310.1000 158453.6094 30
  310.2000 135881.4688 26
  310.4000 112726.0000 21
  348.5000 168101.7344 32
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  349.4000 233933.3438 45
//