ACCESSION: MSBNK-Eawag-EQ329953
RECORD_TITLE: Dopamine; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3299

CH$NAME: Dopamine
CH$NAME: 4-(2-aminoethyl)benzene-1,2-diol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₁NO₂
CH$EXACT_MASS: 153.07898
CH$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$LINK: KEGG C03758
CH$LINK: PUBCHEM CID:681
CH$LINK: INCHIKEY VYFYYTLLBUKUHU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 661
CH$LINK: COMPTOX DTXSID6022420

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 152.0718
MS$FOCUSED_ION: PRECURSOR_M/Z 152.0717
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
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 1.9.6

PK$SPLASH: splash10-0fk9-0900000000-9dd18d949c0827d3f09e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  108.0217 C6H4O2- 1 108.0217 0.2
  121.0295 C7H5O2- 1 121.0295 0.14
  122.0374 C7H6O2- 1 122.0373 0.34
  123.0451 C7H7O2- 1 123.0452 -0.59
  124.0165 C6H4O3- 1 124.0166 -0.91
  136.0165 C7H4O3- 1 136.0166 -0.97
  137.0244 C7H5O3- 1 137.0244 -0.42
  152.0716 C8H10NO2- 1 152.0717 -0.61
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  108.0217 44471.3 6
  121.0295 11945.8 1
  122.0374 7119705 999
  123.0451 580475.4 81
  124.0165 225834.1 31
  136.0165 54185.5 7
  137.0244 414333 58
  152.0716 6851351.5 961
//