ACCESSION: MSBNK-RIKEN_NPDepo-NGA02480
RECORD_TITLE: Dihydroergocristine; 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: 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$SPLASH: splash10-00di-0092001000-b9d5705410c7d79eddc7
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  252.6 2.17 2
  252.7 3.57 3
  252.8 5.94 5
  252.9 9.21 9
  253.0 12.33 12
  253.1 14.06 14
  253.2 14.03 14
  253.3 12.53 12
  253.4 9.84 9
  253.5 6.21 6
  253.6 2.59 2
  269.3 1.02 1
  269.4 2.84 2
  269.5 6.28 6
  269.6 12.37 12
  269.7 22.99 22
  269.8 39.73 39
  269.9 61.23 61
  270.0 82.1 82
  270.1 96.1 96
  270.2 100.0 99
  270.3 93.34 93
  270.4 76.08 76
  270.5 50.23 50
  270.6 23.05 23
  270.7 3.92 3
  324.8 2.46 2
  324.9 4.21 4
  325.0 6.13 6
  325.1 7.54 7
  325.2 8.17 8
  325.3 7.96 7
  325.4 6.7 6
  325.5 4.38 4
  325.6 1.81 1
  349.5 0.98 0
  349.6 2.18 2
  349.7 4.11 4
  349.8 7.2 7
  349.9 11.63 11
  350.0 16.64 16
  350.1 20.56 20
  350.2 22.01 21
  350.3 20.54 20
  350.4 16.37 16
  350.5 10.42 10
  350.6 4.48 4
  350.7 0.59 0
  611.7 1.92 1
  611.8 3.39 3
  611.9 5.43 5
  612.0 7.75 7
  612.1 9.8 9
  612.2 11.25 11
  612.3 12.08 12
  612.4 12.17 12
  612.5 10.92 10
  612.6 7.96 7
  612.7 4.08 4
//