ACCESSION: MSBNK-RIKEN_NPDepo-NGA01293
RECORD_TITLE: Retrorsine; 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$NAME: Retrorsine
CH$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$SPLASH: splash10-0udi-0309000000-911d22b3c6b85cbd824d
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  93.7 2.93 2
  93.8 4.46 4
  93.9 6.02 6
  94.0 7.12 7
  94.1 7.56 7
  94.2 7.35 7
  94.3 6.44 6
  94.4 4.84 4
  94.5 2.88 2
  119.5 2.3 2
  119.6 3.97 3
  119.7 6.75 6
  119.8 10.87 10
  119.9 15.53 15
  120.0 19.11 19
  120.1 20.35 20
  120.2 19.32 19
  120.3 16.77 16
  120.4 13.02 13
  120.5 8.26 8
  120.6 3.57 3
  137.6 2.26 2
  137.7 4.39 4
  137.8 7.69 7
  137.9 11.29 11
  138.0 14.01 13
  138.1 15.22 15
  138.2 14.91 14
  138.3 13.21 13
  138.4 10.15 10
  138.5 6.2 6
  138.6 2.53 2
  323.7 2.22 2
  323.8 3.7 3
  323.9 5.95 5
  324.0 8.75 8
  324.1 11.36 11
  324.2 12.89 12
  324.3 12.72 12
  324.4 10.65 10
  324.5 7.02 7
  324.6 3.06 3
  351.3 0.92 0
  351.4 2.79 2
  351.5 5.62 5
  351.6 9.71 9
  351.7 16.81 16
  351.8 29.46 29
  351.9 48.4 48
  352.0 70.42 70
  352.1 89.48 89
  352.2 100.0 99
  352.3 98.15 98
  352.4 81.94 81
  352.5 54.0 53
  352.6 23.98 23
  352.7 3.31 3
//