ACCESSION: MSBNK-Univ_Connecticut-CO000020
RECORD_TITLE: Acetophenazine; 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$NAME: Acetophenazine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0fka-9870000000-92ce879856f701ffad78
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  56.0503 648.85 65
  58.0653 373.732 37
  70.0656 8625.125 862
  72.0441 327.569 33
  72.0818 278.119 28
  74.061 169.787 17
  82.0665 386.737 39
  83.0618 203.659 20
  84.081 759.04 76
  86.0597 237.387 24
  86.0977 218.522 22
  97.0769 1297.985 130
  98.0858 7739.031 773
  99.0925 182.364 18
  100.0764 10000 999
  112.1003 405.317 40
  113.1079 638.702 64
  125.1089 102.358 10
  128.0951 953.837 95
  141.1381 265.399 27
  143.1183 4221.809 422
  167.0743 168.787 17
  171.1491 426.611 43
  178.0674 138.488 14
  179.0736 853.366 85
  180.0809 679.434 68
  192.082 114.063 11
  198.0381 470.773 47
  199.0467 173.074 17
  204.0815 227.097 23
  205.0883 117.893 12
  206.0877 1317.993 132
  207.1029 179.506 18
  210.041 192.082 19
  211.0456 1404.459 140
  212.0532 1300.843 130
  222.0915 8385.022 838
  224.0527 431.899 43
  226.034 253.823 25
  236.0531 780.049 78
  238.0698 505.074 50
  239.0751 768.329 77
  240.0661 101.658 10
  241.0549 247.249 25
  254.0627 1497.785 150
//