MassBank Record: MSBNK-Univ_Connecticut-CO000174
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
//