ACCESSION: MSBNK-RIKEN_NPDepo-NGA02477
RECORD_TITLE: Dihydroergocristine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$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$SPLASH: splash10-03di-0000009000-d2cea8918483987c1f95
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  611.3 0.35 0
  611.4 1.58 1
  611.5 4.48 4
  611.6 9.83 9
  611.7 18.48 18
  611.8 31.29 31
  611.9 48.07 48
  612.0 66.46 66
  612.1 82.77 82
  612.2 94.33 94
  612.3 100.0 99
  612.4 97.98 97
  612.5 85.11 85
  612.6 60.93 60
  612.7 32.05 32
  612.8 9.02 9
  612.9 0.0 0
//