ACCESSION: MSBNK-RIKEN_NPDepo-NGA00326
RECORD_TITLE: Trachelanthine; 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: Formula(Parent): C15H27NO5
COMMENT: Bottle Name:Trachelanthine
COMMENT: PRIME Parent Name:Trachelanthine
COMMENT: PRIME in-house No.:V0316
COMMENT: SubCategory_DNP: Alkaloids derived from ornithine, Pyrrolizidine alkaloids

CH$NAME: Trachelanthamine oxide
CH$NAME: Trachelanthamine N-oxide
CH$NAME: ((7aS,1R)-4-hydroxyperhydropyrrolizinyl)methyl 2,3-dihydroxy-2-(methylethyl)butanoate
CH$NAME: Trachelanthine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₅H₂₇NO₅
CH$EXACT_MASS: 301.3861
CH$SMILES: CC(C)C(O)(C(=O)OC[C@@H]1CC[N+]2([O-])CCC[C@@H]12)C(C)O
CH$IUPAC: InChI=1S/C15H27NO5/c1-10(2)15(19,11(3)17)14(18)21-9-12-6-8-16(20)7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11?,12-,13-,15?,16?/m0/s1
CH$LINK: CAS 510-19-0
CH$LINK: CHEMSPIDER 10086
CH$LINK: INCHIKEY DLNWZIVYKQXLTN-IKZJNQNNSA-N
CH$LINK: PUBCHEM CID:20105825

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$SPLASH: splash10-0udi-0309000000-78a4c6ceae53bcee32ba
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  157.4 1.92 1
  157.5 3.49 3
  157.6 5.5 5
  157.7 8.9 8
  157.8 15.19 15
  157.9 24.51 24
  158.0 34.49 34
  158.1 41.57 41
  158.2 43.53 43
  158.3 40.02 39
  158.4 31.66 31
  158.5 20.05 20
  158.6 8.55 8
  158.7 0.9 0
  301.3 1.08 1
  301.4 2.84 2
  301.5 5.48 5
  301.6 8.77 8
  301.7 14.33 14
  301.8 25.86 25
  301.9 45.35 45
  302.0 69.1 69
  302.1 89.32 89
  302.2 100.0 99
  302.3 99.47 99
  302.4 87.57 87
  302.5 64.79 64
  302.6 36.07 36
  302.7 11.38 11
  302.8 0.0 0
//