MassBank Record: MSBNK-Univ_Connecticut-CO000173
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
//