ACCESSION: MSBNK-Eawag-EQ329956
RECORD_TITLE: Dopamine; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-00di-0900000000-bd67f5e0746a2ca0a324
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0346 C5H5O- 1 81.0346 0.76
  93.0346 C6H5O- 1 93.0346 -0.09
  95.0503 C6H7O- 1 95.0502 0.54
  108.0218 C6H4O2- 1 108.0217 1.04
  121.0295 C7H5O2- 1 121.0295 -0.11
  122.0374 C7H6O2- 1 122.0373 0.26
  123.0452 C7H7O2- 1 123.0452 0.14
  124.0165 C6H4O3- 1 124.0166 -0.83
  135.0452 C8H7O2- 1 135.0452 0.42
  136.0165 C7H4O3- 1 136.0166 -0.46
  137.0243 C7H5O3- 1 137.0244 -0.57
  152.0716 C8H10NO2- 1 152.0717 -0.54
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  81.0346 3724.6 3
  93.0346 28652.6 29
  95.0503 11730.3 12
  108.0218 17042.7 17
  121.0295 62859.5 65
  122.0374 965512.2 999
  123.0452 73748.3 76
  124.0165 35323.2 36
  135.0452 21394.9 22
  136.0165 9926.5 10
  137.0243 62502.8 64
  152.0716 49025.6 50
//