ACCESSION: MSBNK-Eawag-EQ329906
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 POSITIVE
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$FOCUSED_ION: BASE_PEAK 137.0597
MS$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$SPLASH: splash10-0006-9100000000-bbb50786787764c3e72b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0228 C5H3+ 1 63.0229 -1.53
  65.0386 C5H5+ 1 65.0386 -0.25
  79.0542 C6H7+ 1 79.0542 -0.34
  81.0699 C6H9+ 1 81.0699 -0.08
  89.0385 C7H5+ 1 89.0386 -0.64
  91.0542 C7H7+ 1 91.0542 -0.51
  94.0412 C6H6O+ 1 94.0413 -0.92
  95.049 C6H7O+ 1 95.0491 -1.38
  107.0491 C7H7O+ 1 107.0491 -0.57
  109.0648 C7H9O+ 1 109.0648 0.08
  119.0491 C8H7O+ 1 119.0491 -0.26
  137.0597 C8H9O2+ 1 137.0597 -0.34
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  63.0228 293593.2 3
  65.0386 15785407 182
  79.0542 1108438.1 12
  81.0699 1103848.5 12
  89.0385 195719.1 2
  91.0542 86351072 999
  94.0412 551555.8 6
  95.049 197166.7 2
  107.0491 239832.9 2
  109.0648 649876.8 7
  119.0491 9081456 105
  137.0597 2840534.5 32
//