ACCESSION: MSBNK-Univ_Connecticut-CO000235
RECORD_TITLE: Hydroxyphenethylamine; 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$NAME: Hydroxyphenethylamine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-00or-9000000000-3091e50de2c30252fac4
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  50.0156 106.523 11
  51.0234 3985.418 398
  52.0316 125.249 13
  53.0398 142.824 14
  55.0172 176.285 18
  62.0133 101.688 10
  63.0227 496.546 50
  65.0379 4646.201 464
  66.0457 1095.165 109
  74.015 570.376 57
  75.0232 814.275 81
  76.0299 382.502 38
  77.0389 10000 999
  78.0469 560.476 56
  79.0203 168.227 17
  89.0399 120.338 12
  91.0547 1896.393 189
  93.0324 169.378 17
  94.0427 892.556 89
  95.0495 2188.795 219
  102.0465 552.417 55
  103.0541 108.135 11
  118.0649 166.078 17
//