ACCESSION: MSBNK-Univ_Connecticut-CO000018
RECORD_TITLE: Acetophenazine; 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$NAME: Acetophenazine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₃H₂₉N₃O₂S
CH$EXACT_MASS: 411.19805
CH$SMILES: [H]OC([H])([H])C([H])([H])N(C([H])([H])4)C([H])([H])C([H])([H])N(C([H])([H])4)C([H])([H])C([H])([H])C([H])([H])N(c32)c(c([H])1)c(Sc(c([H])c([H])c([H])c([H])3)2)c([H])c(C(=O)C([H])([H])[H])c([H])1
CH$IUPAC: InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-21-23(17-19)29-22-6-3-2-5-20(22)26(21)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3
CH$LINK: PUBCHEM CID:441185
CH$LINK: INCHIKEY FVHDZPDLOWZOOV-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$FOCUSED_ION: PRECURSOR_M/Z 412.20599
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00dl-1910000000-f5652f258a94dfe3f16f
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  70.0651 1271.422 127
  84.0815 235.472 24
  86.0971 184.203 18
  98.0868 1507.42 151
  99.1012 111.632 11
  100.0764 1871.709 187
  113.1078 414.122 41
  126.116 107.946 11
  128.0947 337.003 34
  141.1395 263.763 26
  143.118 9789.373 978
  171.1495 10000 999
  212.0543 136.908 14
  222.0916 376.496 38
  239.0753 803.255 80
  240.085 527.046 53
  241.0545 150.742 15
  254.0629 2593.585 259
  282.0937 397.559 40
  412.2057 1261.848 126
//