ACCESSION: MSBNK-Univ_Connecticut-CO000234
RECORD_TITLE: Hydroxyphenethylamine; 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$NAME: Hydroxyphenethylamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₁NO
CH$EXACT_MASS: 137.08406
CH$SMILES: [H]Oc(c([H])1)c([H])c([H])c(c([H])1)C([H])([H])C([H])([H])N([H])[H]
CH$IUPAC: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
CH$LINK: PUBCHEM CID:5610
CH$LINK: INCHIKEY DZGWFCGJZKJUFP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2043874

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$FOCUSED_ION: PRECURSOR_M/Z 138.09200
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-9000000000-5c0325e7114236e731a5
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  51.0234 1200.718 120
  65.0379 2086.48 208
  66.0454 434.668 43
  75.0232 140.54 14
  77.0387 10000 999
  78.0455 452.417 45
  91.0544 2271.526 227
  94.0419 759.819 76
  95.0494 2456.571 245
  102.0461 359.328 36
  103.0541 379.343 38
  118.0642 185.631 19
  119.0491 107.647 11
//