ACCESSION: MSBNK-Univ_Connecticut-CO000019
RECORD_TITLE: Acetophenazine; 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$NAME: Acetophenazine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 412.20599
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0fkc-5940000000-777bff91b4ea4cac74ab
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  56.0501 231.113 23
  58.0654 172.831 17
  70.0656 5177.914 517
  72.0442 111.043 11
  82.066 141.367 14
  84.0811 594.741 59
  86.0605 125.767 13
  86.0977 229.711 23
  97.077 537.073 54
  98.086 5173.532 517
  99.0951 163.365 16
  100.0766 7173.532 717
  112.0997 222.261 22
  113.1078 840.578 84
  125.1083 139.614 14
  126.1158 164.592 16
  128.0951 864.768 86
  141.1386 421.297 42
  143.1185 10000 999
  171.15 2794.917 279
  180.083 116.126 12
  206.0947 486.328 49
  207.1055 158.72 16
  211.0463 258.282 26
  212.0536 860.561 86
  222.0916 3824.715 382
  226.032 112.533 11
  236.0535 520.245 52
  238.0701 218.931 22
  239.0764 1338.3 134
  240.0812 296.582 30
  241.0558 361.963 36
  254.0636 3234.882 323
//