ACCESSION: MSBNK-RIKEN_NPDepo-CB000071
RECORD_TITLE: Dihydroergocristine; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Microbe
COMMENT: SubCategory_DNP: Alkaloids derived from tryptophan, Ergot alkaloids, Clavine alkaloid

CH$NAME: Dihydroergocristine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₃₅H₄₁N₅O₅
CH$EXACT_MASS: 611.7475
CH$SMILES: CC(C)[C@@]1(N=C(O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
CH$IUPAC: InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/t23-,25-,27-,28+,29+,34-,35+/m1/s1
CH$LINK: CAS 17479-19-5
CH$LINK: CHEMSPIDER 96884
CH$LINK: INCHIKEY DEQITUUQPICUMR-HJPBWRTMSA-N
CH$LINK: COMPTOX DTXSID3046322
CH$LINK: PUBCHEM CID:107715

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$SPLASH: splash10-03di-0010009000-8ef1ff2c013fbba5e3fb
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
  101.1000 126908.0938 25
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  662.3000 108492.5859 21
//