ACCESSION: MSBNK-Univ_Connecticut-CO000288
RECORD_TITLE: Naltrexone; 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$NAME: Naltrexone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₂₃NO₄
CH$EXACT_MASS: 341.16271
CH$SMILES: [H]Oc(c([H])6)c(O5)c(c(c([H])6)3)C(C([H])([H])1)(C([H])54)C(O[H])(C([H])([H])C([H])([H])C(=O)4)C([H])(C([H])([H])3)N(C([H])([H])C([H])(C([H])([H])2)C([H])([H])2)C([H])([H])1
CH$IUPAC: InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2
CH$LINK: PUBCHEM CID:4428
CH$LINK: INCHIKEY DQCKKXVULJGBQN-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$FOCUSED_ION: PRECURSOR_M/Z 342.17065
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0095000000-0cb7a00f8b8933b9117d
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  55.054 782.488 78
  147.0647 126.739 13
  148.0775 123.421 12
  161.0601 312.46 31
  173.0621 276.279 28
  181.0667 238.921 24
  185.0621 186.684 19
  199.0762 404.517 40
  200.1068 152.323 15
  201.1105 223.828 22
  202.1232 106.144 11
  209.0965 100.353 10
  210.0913 238.493 24
  211.0762 254.763 25
  212.0727 342.218 34
  213.0869 345.429 35
  214.0903 112.182 11
  215.0771 186.898 19
  225.0912 160.779 16
  226.087 278.848 28
  227.0784 628.773 63
  228.1024 1175.337 117
  236.1052 113.894 11
  239.0995 145.151 15
  240.1032 236.566 24
  241.099 196.746 20
  242.1155 153.821 15
  252.1032 303.682 30
  253.1078 264.611 26
  254.1211 329.694 33
  255.1044 119.353 12
  264.1067 117.32 12
  267.1257 3514.237 351
  268.1261 145.365 15
  269.1106 275.316 28
  270.1126 4035.538 403
  278.1262 135.303 14
  282.1476 2976.879 297
  296.1586 285.057 28
  306.1515 128.024 13
  324.1604 10000 999
  342.172 865.982 87
//