ACCESSION: MSBNK-Univ_Connecticut-CO000129
RECORD_TITLE: Dihydroergotamine; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g

CH$NAME: Dihydroergotamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₃H₃₇N₅O₅
CH$EXACT_MASS: 583.27947
CH$SMILES: [H]C(N13)(C(O4)(N(C(C(N([H])C(=O)C([H])(C([H])([H])5)C(N(C([H])(C8([H])[H])C5([H])c(c([H])7)c(c86)c(c([H])c7[H])n([H])c([H])6)C([H])([H])[H])([H])[H])4C([H])([H])[H])=O)C(C3=O)([H])C([H])([H])c(c2[H])c(c(c(c([H])2)[H])[H])[H])O[H])C([H])([H])C([H])([H])C1([H])[H]
CH$IUPAC: InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)
CH$LINK: PUBCHEM CID:3066
CH$LINK: INCHIKEY LUZRJRNZXALNLM-UHFFFAOYSA-N

AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 584.28741
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0090000000-9b79879c8295fa5ef132
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  154.0665 144.855 14
  168.0821 680.211 68
  182.0972 144.679 14
  194.0983 459.367 46
  195.1058 195.075 19
  196.1105 154.442 15
  197.1097 214.16 21
  208.0777 125.858 13
  210.0935 1572.559 157
  222.1026 242.656 24
  225.1404 1821.46 182
  227.1222 123.659 12
  238.1138 192.26 19
  253.1355 3658.751 366
  270.1623 10000 999
  294.1625 1035.18 103
  297.1252 371.064 37
  322.1582 232.19 23
//