ACCESSION: MSBNK-Univ_Connecticut-CO000233
RECORD_TITLE: Hydroxyphenethylamine; 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$NAME: Hydroxyphenethylamine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-004i-9100000000-7746910836d04eaa190b
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  51.0235 231.013 23
  65.0384 714.884 71
  77.0388 10000 999
  78.046 223.05 22
  91.0546 3733.156 373
  93.0702 467.436 47
  94.0417 476.419 48
  95.0496 3351.368 335
  102.0476 367.599 37
  103.0548 2877.705 287
  118.0655 184.463 18
  121.0644 279.808 28
//