ACCESSION: MSBNK-RIKEN_NPDepo-NGA00665
RECORD_TITLE: Deltaline; 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: Terpenoid alkaloids, Diterpene alkaloid, Delphinium alkaloid

CH$NAME: Deltaline
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₇H₄₁NO₈
CH$EXACT_MASS: 507.6297
CH$SMILES: CCN1C[C@]2(C)CCC(OC)C34C2[C@H](OC(C)=O)C2(OCO[C@@]25C[C@H](OC)[C@H]2C[C@]3(O)C5[C@H]2OC)[C@@H]14
CH$IUPAC: InChI=1S/C27H41NO8/c1-7-28-12-23(3)9-8-17(32-5)26-20(23)21(36-14(2)29)27(22(26)28)25(34-13-35-27)11-16(31-4)15-10-24(26,30)19(25)18(15)33-6/h15-22,30H,7-13H2,1-6H3/t15-,16+,17?,18+,19?,20?,21+,22+,23+,24+,25-,26?,27?/m1/s1
CH$LINK: CAS 6836-11-9
CH$LINK: CHEMSPIDER 145078 390331 4475551 23219130
CH$LINK: INCHIKEY DTTPWCNKTMQMTE-ZRAURUGBSA-N

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$SPLASH: splash10-0a4i-0000090000-b52ed7ae0050a8482c11
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  475.8 2.23 2
  475.9 3.95 3
  476.0 6.01 6
  476.1 7.8 7
  476.2 9.04 9
  476.3 9.79 9
  476.4 9.79 9
  476.5 8.44 8
  476.6 5.67 5
  476.7 2.52 2
  507.3 0.87 0
  507.4 2.38 2
  507.5 4.87 4
  507.6 8.35 8
  507.7 13.66 13
  507.8 22.79 22
  507.9 37.36 37
  508.0 56.36 56
  508.1 75.93 75
  508.2 91.53 91
  508.3 100.0 99
  508.4 99.23 99
  508.5 87.06 86
  508.6 63.46 63
  508.7 34.44 34
  508.8 10.41 10
  508.9 0.27 0
//