MassBank Record: MSBNK-RIKEN_NPDepo-CB000199
ACCESSION: MSBNK-RIKEN_NPDepo-CB000199
RECORD_TITLE: Delsoline; LC-ESI-QQQ; MS; [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, Aconitum alkaloid
CH$NAME: Delsoline
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C25H41NO7
CH$EXACT_MASS: 467.608
CH$SMILES: CCN1C[C@]2(COC)CC[C@H](O)[C@@]34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6OC)[C@@](O)([C@@H](OC)C23)[C@@H]14
CH$IUPAC: InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(27)24-14-9-13-15(31-3)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14?,15+,16+,17?,18+,19?,20+,21+,22+,23-,24+,25-/m1/s1
CH$LINK: CAS
509-18-2
CH$LINK: CHEMSPIDER
16735764
CH$LINK: INCHIKEY
JVBLTQQBEQQLEV-LPHVGPHASA-N
CH$LINK: PUBCHEM
CID:44655937
AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-0000900000-de3c8e82b430f51716a4
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
118.6000 101257.2422 21
118.7000 144982.5938 31
118.8000 112452.4844 24
118.9000 110091.2031 23
467.4000 412223.8750 92
467.5000 1487801.0000 334
467.6000 2810645.5000 633
467.7000 3769241.7500 850
467.8000 4079458.0000 920
467.9000 4212051.0000 950
468.0000 4110543.7500 927
468.1000 4428038.0000 999
468.2000 4030537.5000 909
468.3000 3859359.2500 870
468.4000 3569005.0000 805
468.5000 2531153.2500 570
468.6000 1734290.5000 390
468.7000 1772349.0000 399
468.8000 1501996.0000 338
468.9000 1597364.2500 359
469.0000 1440936.3750 324
469.1000 1497190.3750 337
469.2000 1489828.6250 335
469.3000 1462187.8750 329
469.4000 1248061.3750 280
469.5000 855616.6250 192
469.6000 406084.5938 90
469.7000 388722.2813 86
469.8000 348219.3125 77
469.9000 332245.9375 74
470.0000 389250.0625 86
470.1000 340885.4688 75
470.2000 287742.7813 63
470.3000 287520.5313 63
470.4000 247601.0313 54
470.5000 165706.2969 36
470.8000 104451.9063 22
//
system version 2.2.6-SNAPSHOT