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MassBank Record: CO000232

Hydroxyphenethylamine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: CO000232
RECORD_TITLE: Hydroxyphenethylamine; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0fkc-7900000000-c3f8ea5dfbd1b3953450
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  77.0394 3056.096 305
  91.0554 3718.947 372
  93.0713 4186.606 418
  95.0502 1128.792 113
  103.0556 5539.21 553
  121.0658 10000 999
//

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