ACCESSION: MSBNK-RIKEN_NPDepo-NGA02031
RECORD_TITLE: Heliotrine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-000i-0903000000-3c4d206958a4ee56d4b5
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  137.3 0.51 0
  137.4 2.56 2
  137.5 7.31 7
  137.6 16.28 16
  137.7 31.34 31
  137.8 52.6 52
  137.9 75.76 75
  138.0 93.28 93
  138.1 100.0 99
  138.2 96.09 95
  138.3 83.52 83
  138.4 63.0 62
  138.5 37.26 37
  138.6 13.87 13
  138.7 0.94 0
  155.6 1.91 1
  155.7 3.57 3
  155.8 6.06 6
  155.9 8.99 8
  156.0 11.48 11
  156.1 12.74 12
  156.2 12.59 12
  156.3 11.2 11
  156.4 8.66 8
  156.5 5.3 5
  156.6 2.11 2
  313.5 1.35 1
  313.6 3.39 3
  313.7 7.02 7
  313.8 12.66 12
  313.9 20.37 20
  314.0 29.34 29
  314.1 37.75 37
  314.2 43.35 43
  314.3 44.01 43
  314.4 38.29 38
  314.5 26.81 26
  314.6 13.37 13
  314.7 3.13 3
//