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MassBank Record: MSBNK-RIKEN_NPDepo-NGA01394

14-Benzoyltalatizamine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA01394
RECORD_TITLE: 14-Benzoyltalatizamine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Terpenoid alkaloids, Diterpene alkaloid, Delphinium alkaloid

CH$NAME: 14-Benzoyltalatizamine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C31H43NO6
CH$EXACT_MASS: 525.6915
CH$SMILES: CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6OC(=O)c5ccccc5)[C@@H](CC23)C14
CH$IUPAC: InChI=1S/C31H43NO6/c1-5-32-16-29(17-35-2)12-11-24(37-4)31-20-13-19-22(36-3)15-30(34,21(27(31)32)14-23(29)31)25(20)26(19)38-28(33)18-9-7-6-8-10-18/h6-10,19-27,34H,5,11-17H2,1-4H3/t19-,20?,21+,22+,23?,24+,25?,26+,27?,29+,30+,31-/m1/s1
CH$LINK: INCHIKEY NDYOWPIMXBSPHT-FXMMJRGESA-N
CH$LINK: PUBCHEM CID:16465264

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$SPLASH: splash10-004i-0000090000-ad5abd20880c0d80130e
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  525.3 0.59 0
  525.4 1.78 1
  525.5 4.08 4
  525.6 7.59 7
  525.7 13.05 13
  525.8 22.34 22
  525.9 37.11 37
  526.0 56.4 56
  526.1 76.29 76
  526.2 92.0 91
  526.3 100.0 99
  526.4 97.91 97
  526.5 84.13 84
  526.6 59.93 59
  526.7 31.97 31
  526.8 9.72 9
  526.9 0.07 0
//

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