ACCESSION: MSBNK-Univ_Connecticut-CO000174
RECORD_TITLE: Ergocristine; 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$NAME: Ergocristine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-05fr-0192000000-6a63208107ddccf9b39d
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  83.0493 187.614 19
  91.0539 260.116 26
  167.0728 105.285 11
  168.0806 131.792 13
  180.0801 525.516 52
  182.0945 143.435 14
  187.1221 147.316 15
  191.0718 462.51 46
  192.0797 1056.152 106
  194.0956 270.025 27
  197.1058 420.314 42
  206.0709 169.777 17
  207.0764 228.076 23
  208.0757 4061.107 406
  209.0842 189.513 19
  215.1168 1033.031 103
  221.1055 1748.142 175
  222.1115 102.725 10
  223.121 10000 999
  224.1298 277.952 28
  225.1003 1364.162 136
  234.103 206.854 21
  243.1108 1906.689 190
  245.1259 386.045 39
  249.1363 232.535 23
  251.1153 330.884 33
  259.1222 218.249 22
  261.1367 580.017 58
  268.1425 1494.633 149
  277.1309 2847.234 284
  305.1257 3867.052 386
  320.1736 394.385 39
  325.1527 1569.777 157
  348.1698 543.683 54
//