ACCESSION: MSBNK-RIKEN_NPDepo-NGA02029
RECORD_TITLE: Heliotrine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-03di-0009000000-fa05360dcb0163146674
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  137.6 1.56 1
  137.7 3.02 3
  137.8 5.17 5
  137.9 7.5 7
  138.0 9.24 9
  138.1 9.97 9
  138.2 9.7 9
  138.3 8.53 8
  138.4 6.42 6
  138.5 3.71 3
  313.4 0.92 0
  313.5 2.83 2
  313.6 6.6 6
  313.7 13.42 13
  313.8 25.33 25
  313.9 43.5 43
  314.0 65.5 65
  314.1 85.46 85
  314.2 97.88 97
  314.3 100.0 99
  314.4 90.19 90
  314.5 67.91 67
  314.6 38.09 38
  314.7 11.78 11
  314.8 0.0 0
//