MassBank Record: CO000175

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Ergocristine; LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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: 609.295119999999997162376530468463897705078125
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$LINK: INCHIKEY HEFIYUQVAZFDEE-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:98255

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
//