ACCESSION: MSBNK-RIKEN_NPDepo-NGA02032
RECORD_TITLE: Heliotrine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-000i-1900000000-ac28d6ed24f079870a21
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  93.5 1.72 1
  93.6 2.97 2
  93.7 5.09 5
  93.8 7.95 7
  93.9 10.74 10
  94.0 12.53 12
  94.1 12.95 12
  94.2 12.24 12
  94.3 10.51 10
  94.4 7.75 7
  94.5 4.41 4
  95.6 2.95 2
  95.7 4.83 4
  95.8 7.5 7
  95.9 10.49 10
  96.0 12.95 12
  96.1 14.12 14
  96.2 13.81 13
  96.3 12.09 12
  96.4 9.08 9
  96.5 5.29 5
  96.6 1.87 1
  119.5 1.58 1
  119.6 2.84 2
  119.7 4.76 4
  119.8 7.33 7
  119.9 10.18 10
  120.0 12.61 12
  120.1 13.93 13
  120.2 13.78 13
  120.3 12.12 12
  120.4 9.14 9
  120.5 5.41 5
  120.6 2.07 2
  137.3 0.65 0
  137.4 2.63 2
  137.5 7.25 7
  137.6 15.96 15
  137.7 30.51 30
  137.8 51.22 51
  137.9 74.35 74
  138.0 92.57 92
  138.1 100.0 99
  138.2 95.77 95
  138.3 81.64 81
  138.4 59.42 59
  138.5 33.34 33
  138.6 11.33 11
  138.7 0.23 0
  155.4 1.44 1
  155.5 3.16 3
  155.6 6.16 6
  155.7 11.26 11
  155.8 18.8 18
  155.9 27.6 27
  156.0 35.16 35
  156.1 39.25 39
  156.2 39.22 39
  156.3 35.45 35
  156.4 28.06 28
  156.5 17.82 17
  156.6 7.57 7
  156.7 0.8 0
//