ACCESSION: MSBNK-RIKEN_NPDepo-CB000044
RECORD_TITLE: Trichodesmine; 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, Pyrrolizidine alkaloids

CH$NAME: Trichodesmine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₈H₂₇NO₆
CH$EXACT_MASS: 353.419
CH$SMILES: CC(C)[C@H]1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)[C@H]23
CH$IUPAC: InChI=1S/C18H27NO6/c1-10(2)13-15(20)25-12-6-8-19-7-5-11(14(12)19)9-24-16(21)18(4,23)17(13,3)22/h5,10,12-14,22-23H,6-9H2,1-4H3/t12?,13-,14+,17?,18?/m0/s1
CH$LINK: CAS 548-90-3
CH$LINK: CHEMSPIDER 106367
CH$LINK: INCHIKEY SOODLZHDDSGRKL-YHRDOBKISA-N
CH$LINK: PUBCHEM CID:16397438

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$SPLASH: splash10-0udi-0009000000-b6157d0476ca417b7b9f
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  120.8000 191213.6875 21
  164.0000 200414.3438 22
  221.6000 202114.4219 22
  221.7000 310722.2188 35
  221.8000 346024.6563 39
  221.9000 278519.9063 31
  222.0000 283720.2813 31
  222.1000 276819.7813 31
  222.2000 266319.0625 29
  222.3000 236216.8906 26
  222.4000 220715.7969 24
  222.5000 396128.3438 44
  222.6000 204414.6094 22
  307.6000 218715.6563 24
  307.7000 330923.6250 37
  307.8000 390827.9375 44
  307.9000 394128.1875 44
  308.0000 425230.4375 48
  308.1000 482034.5313 54
  308.2000 302521.6250 34
  308.3000 279219.9688 31
  308.4000 247917.7188 27
  353.3000 233316.7031 26
  353.4000 2594385.7500 300
  353.5000 5790414.0000 671
  353.6000 7725952.5000 896
  353.7000 8509909.0000 987
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  353.9000 8612617.0000 999
  354.0000 8415202.0000 976
  354.1000 7905365.0000 916
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  356.0000 517537.0625 59
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  356.2000 587742.0000 67
  356.3000 576641.2500 65
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  394.6000 355025.3438 40
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  395.0000 761454.4375 87
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  395.2000 587241.9375 67
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  395.5000 224916.0781 25
//