ACCESSION: MSBNK-Univ_Connecticut-CO000173
RECORD_TITLE: Ergocristine; LC-ESI-QTOF; MS2; CE:30 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$NAME: Ergocristine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₅H₃₉N₅O₅
CH$EXACT_MASS: 609.29512
CH$SMILES: C(C8=O)([H])(N(C2=O)C(C(N87)(C([H])([H])C([H])([H])C7([H])[H])[H])(OC2(N([H])C(C([H])(C([H])=3)C(N(C(C([H])([H])6)([H])C(c(c5[H])c(c64)c(c(c5[H])[H])n(c4[H])[H])3)C([H])([H])[H])([H])[H])=O)C(C([H])([H])[H])(C([H])([H])[H])[H])O[H])C(c(c([H])1)c([H])c([H])c([H])c([H])1)([H])[H]
CH$IUPAC: InChI=1S/C35H39N5O5/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/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)
CH$LINK: PUBCHEM CID:98255
CH$LINK: INCHIKEY HEFIYUQVAZFDEE-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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 610.30306
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0adi-0089000000-aeb1e8528313eebff9d2
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  83.0489 100.097 10
  180.081 100.676 10
  191.0732 215.058 21
  192.0818 229.247 23
  197.1072 258.687 26
  208.0757 1792.471 179
  215.1183 336.293 34
  221.1064 384.363 38
  223.1222 8520.27 851
  225.1018 1295.367 129
  243.1109 1153.475 115
  245.1276 251.834 25
  251.1174 387.741 39
  261.1372 860.135 86
  267.1336 146.718 15
  268.143 4876.448 487
  277.1321 1192.085 119
  305.1269 10000 999
  320.1748 369.305 37
  325.1533 7201.737 719
  348.1701 4545.367 454
  564.296 409.942 41
  592.2903 1720.077 172
  610.3008 875.579 87
//