MassBank Record: MSBNK-Univ_Connecticut-CO000175
ACCESSION: MSBNK-Univ_Connecticut-CO000175
RECORD_TITLE: Ergocristine; 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$NAME: Ergocristine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 610.30306
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-05fr-0390000000-e1f07783820b230966fc
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
70.0648 207.505 21
83.0496 259.042 26
91.0542 732.595 73
120.0801 158.454 16
152.0623 109.155 11
154.0655 303.797 30
167.0724 628.052 63
168.0802 354.543 35
178.064 211.799 21
180.08 2102.17 210
181.0869 530.741 53
182.0952 517.405 52
187.1219 584.426 58
190.0637 190.099 19
191.0724 1269.213 127
192.0798 3302.441 330
193.0838 313.178 31
194.0952 876.13 88
197.1059 506.103 51
206.0754 398.734 40
207.0768 1153.933 115
208.0774 8178.119 817
209.0891 547.468 55
215.1169 1025.995 102
219.0767 249.548 25
220.0963 293.4 29
221.1056 3972.649 397
222.1112 271.474 27
223.121 10000 999
224.1295 612.229 61
225.1009 992.767 99
234.0961 381.329 38
237.0998 106.487 11
243.1103 950.949 95
245.1255 320.411 32
249.136 546.79 55
251.1138 258.59 26
259.1207 245.14 24
261.1362 321.881 32
268.1423 359.516 36
277.1311 2386.98 238
305.1266 943.49 94
320.1732 116.071 12
325.1529 156.985 16
//