ACCESSION: MSBNK-RIKEN_NPDepo-NGA01294
RECORD_TITLE: Retrorsine; 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$NAME: Retrorsine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₈H₂₅NO₆
CH$EXACT_MASS: 351.4031
CH$SMILES: C/C=C1/C[C@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23
CH$IUPAC: InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14+,15+,18+/m0/s1
CH$LINK: CAS 480-54-6
CH$LINK: CHEMSPIDER 9778 4509313 10202249
CH$LINK: INCHIKEY BCJMNZRQJAVDLD-VMOBWIEOSA-N
CH$LINK: PUBCHEM CID:12311390

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$SPLASH: splash10-0udi-0009000000-d4409f22954cfe56537a
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  351.3 0.81 0
  351.4 2.56 2
  351.5 5.37 5
  351.6 9.5 9
  351.7 16.73 16
  351.8 29.68 29
  351.9 48.86 48
  352.0 70.72 70
  352.1 89.38 89
  352.2 100.0 99
  352.3 99.18 99
  352.4 84.3 84
  352.5 56.85 56
  352.6 26.05 26
  352.7 4.07 4
//