ACCESSION: MSBNK-Antwerp_Univ-METOX_P100502_EF88
RECORD_TITLE: Dopamine HCl; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+
DATE: 2021.12.07
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1005

CH$NAME: Dopamine HCl
CH$NAME: Dopamine
CH$NAME: 4-(2-aminoethyl)benzene-1,2-diol
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₈H₁₁NO₂
CH$EXACT_MASS: 153.0790
CH$SMILES: C1=CC(=C(C=C1CCN)O)O
CH$IUPAC: InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
CH$LINK: CAS 51-61-6
CH$LINK: CHEBI 18243
CH$LINK: KEGG C03758
CH$LINK: PUBCHEM CID:681
CH$LINK: INCHIKEY VYFYYTLLBUKUHU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 661
CH$LINK: COMPTOX DTXSID6022420

AC$INSTRUMENT: Agilent 6530 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-1000
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.256 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 121.0508
MS$FOCUSED_ION: PRECURSOR_M/Z 154.0863
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 100386
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0

PK$SPLASH: splash10-0006-9200000000-076f005f74b426c71324
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.9948 C3O+ 1 51.9944 8.11
  65.0379 C5H5+ 1 65.0386 -10.12
  66.0471 C5H6+ 1 66.0464 10.09
  91.0529 C7H7+ 1 91.0542 -14.16
  94.0884 C3H12NO2+ 1 94.0863 23.03
  107.0385 C6H5NO+ 1 107.0366 18.29
  119.0481 C8H7O+ 1 119.0491 -8.9
  137.0568 C8H9O2+ 1 137.0597 -21.35
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  51.9948 19.1 2
  65.0379 2046.7 275
  66.0471 132.1 17
  91.0529 7426.5 999
  94.0884 12.1 1
  107.0385 16.2 2
  119.0481 1457.1 196
  137.0568 1248 167
//