MassBank Record: CO000180

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

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

ACCESSION: CO000180
RECORD_TITLE: Ergoloid_Mesylate; 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$NAME: Ergoloid_Mesylate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C33H45N5O5
CH$EXACT_MASS: 591.3420700000000351792550645768642425537109375
CH$SMILES: C(C([H])([H])C([H])([H])[H])(C(C6=O)(N(C5(C(C7([H])[H])([H])N6C(C7([H])[H])([H])[H])O[H])C(=O)C(C([H])(C([H])([H])[H])C([H])([H])[H])(O5)N([H])C(C(C4([H])[H])([H])C(C(c31)(C(N4C([H])([H])[H])([H])C(c(c([H])2)c1c(c([H])c(c([H])3)[H])n([H])2)([H])[H])[H])([H])[H])=O)[H])(C([H])([H])[H])C([H])([H])[H]
CH$IUPAC: InChI=1S/C33H45N5O5/c1-7-31(4,5)27-29(40)37-13-9-12-25(37)33(42)38(27)30(41)32(43-33,18(2)3)35-28(39)20-14-22-21-10-8-11-23-26(21)19(16-34-23)15-24(22)36(6)17-20/h8,10-11,16,18,20,22,24-25,27,34,42H,7,9,12-15,17H2,1-6H3,(H,35,39)
CH$LINK: INCHIKEY YLXBZBPHTNJZQE-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:592735

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$FOCUSED_ION: PRECURSOR_M/Z 592.35001
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0390000000-c92f370ebe2204320b3c
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  168.0829 3635.724 363
  182.098 988.326 99
  194.0956 2324.895 232
  196.1107 755.274 75
  197.1107 722.644 72
  210.091 4475.387 447
  225.1426 3807.314 380
  253.1373 3781.997 378
  270.1635 10000 999
//