ACCESSION: MSBNK-Eawag-EQ329904
RECORD_TITLE: Dopamine; LC-ESI-QFT; MS2; CE: 60; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 137.0597
MS$FOCUSED_ION: PRECURSOR_M/Z 154.0863
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$SPLASH: splash10-00ko-6900000000-572c1a8f1e8c0f7114ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.87
  79.0542 C6H7+ 1 79.0542 -0.08
  81.0699 C6H9+ 1 81.0699 -0.33
  89.0382 C7H5+ 1 89.0386 -4.23
  91.0542 C7H7+ 1 91.0542 -0.84
  94.0413 C6H6O+ 1 94.0413 -0.17
  107.0492 C7H7O+ 1 107.0491 0.18
  109.0647 C7H9O+ 1 109.0648 -0.47
  119.0491 C8H7O+ 1 119.0491 -0.6
  137.0597 C8H9O2+ 1 137.0597 -0.19
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  65.0385 1695463.9 28
  79.0542 532002.7 8
  81.0699 1391971.2 23
  89.0382 104140.1 1
  91.0542 60035832 999
  94.0413 191058.4 3
  107.0492 219930.1 3
  109.0647 2741165.2 45
  119.0491 33380870 555
  137.0597 47179588 785
//