ACCESSION: MSBNK-RIKEN_NPDepo-NGA02030
RECORD_TITLE: Heliotrine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$NAME: Heliotrine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₆H₂₇NO₅
CH$EXACT_MASS: 313.3973
CH$SMILES: COC(C)C(O)(C(=O)OCC1=CCN2CCC(O)[C@@H]12)C(C)C
CH$IUPAC: InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11?,13?,14-,16?/m1/s1
CH$LINK: CAS 303-33-3
CH$LINK: CHEMSPIDER 8977 792587 184640
CH$LINK: INCHIKEY LMFKRLGHEKVMNT-XUKJDLPSSA-N
CH$LINK: PUBCHEM CID:44654813

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0409000000-2816c5843565e3729f6e
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  137.3 0.54 0
  137.4 1.77 1
  137.5 4.09 4
  137.6 8.23 8
  137.7 15.11 15
  137.8 24.79 24
  137.9 35.39 35
  138.0 43.74 43
  138.1 47.51 47
  138.2 46.49 46
  138.3 41.33 41
  138.4 32.12 32
  138.5 19.84 19
  138.6 7.95 7
  138.7 0.59 0
  313.4 0.68 0
  313.5 2.48 2
  313.6 6.61 6
  313.7 14.08 14
  313.8 26.11 26
  313.9 43.62 43
  314.0 65.26 65
  314.1 86.1 86
  314.2 99.47 99
  314.3 100.0 99
  314.4 85.42 85
  314.5 58.56 58
  314.6 28.5 28
  314.7 6.29 6
  314.8 0.0 0
//