ACCESSION: MSBNK-Univ_Connecticut-CO000130
RECORD_TITLE: Dihydroergotamine; LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-02or-0590000000-5645d3c4e828661ffdeb
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  70.0634 140.072 14
  127.0859 144.26 14
  130.064 205.99 21
  144.0803 334.997 33
  151.049 156.323 16
  154.0666 939.545 94
  155.0728 389.074 39
  156.0814 239.573 24
  165.07 171.88 17
  167.0762 559.623 56
  168.0811 5873.544 587
  169.0899 230.782 23
  170.0956 296.173 30
  180.0813 821.409 82
  181.0722 234.997 23
  182.0967 1322.795 132
  183.0942 197.837 20
  184.104 369.384 37
  192.0813 410.704 41
  194.0971 3114.254 311
  195.1047 1942.318 194
  196.1094 938.436 94
  197.1084 1537.438 154
  206.0704 408.209 41
  207.0888 379.922 38
  208.0788 691.07 69
  209.1055 445.092 44
  210.0927 6519.689 651
  211.1211 135.746 14
  212.1033 122.601 12
  220.1002 136.633 14
  221.107 208.292 21
  222.1041 1079.312 108
  223.1233 632.557 63
  224.1283 233.001 23
  225.139 5013.866 501
  226.147 203.522 20
  227.1191 306.156 31
  235.1256 260.899 26
  238.1103 950.915 95
  241.1362 179.201 18
  253.1343 4370.494 437
  270.1606 10000 999
  271.1409 224.598 22
  294.1606 1375.485 137
  297.123 204.243 20
//