ACCESSION: MSBNK-LCSB-LU128401
RECORD_TITLE: Methyldopa; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1284
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 1906
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1903
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Methyldopa
CH$NAME: (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₃NO₄
CH$EXACT_MASS: 211.0845
CH$SMILES: C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O
CH$IUPAC: InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1
CH$LINK: CAS 555-29-3
CH$LINK: CHEBI 61058
CH$LINK: KEGG D08205
CH$LINK: PUBCHEM CID:38853
CH$LINK: INCHIKEY CJCSPKMFHVPWAR-JTQLQIEISA-N
CH$LINK: CHEMSPIDER 35562

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.672 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 212.0917
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2742313.53125
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 2.99.2

PK$SPLASH: splash10-014s-0910000000-bb91e9a081b321159d7b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0335 C3H5O+ 1 57.0335 -0.12
  88.0393 C3H6NO2+ 1 88.0393 -0.1
  105.0701 C8H9+ 1 105.0699 2.01
  123.0439 C7H7O2+ 1 123.0441 -1.34
  125.0598 C7H9O2+ 1 125.0597 0.56
  133.0648 C9H9O+ 1 133.0648 -0.07
  139.039 C7H7O3+ 1 139.039 0.27
  149.0598 C9H9O2+ 1 149.0597 0.55
  151.0755 C9H11O2+ 1 151.0754 0.77
  166.0863 C9H12NO2+ 1 166.0863 0.38
  177.0549 C10H9O3+ 1 177.0546 1.41
  194.081 C10H12NO3+ 1 194.0812 -1.06
  195.0653 C10H11O4+ 1 195.0652 0.56
  212.0918 C10H14NO4+ 1 212.0917 0.32
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  57.0335 3049.3 4
  88.0393 4402.2 6
  105.0701 2571.7 3
  123.0439 13617.5 20
  125.0598 2813.1 4
  133.0648 3019.3 4
  139.039 410588.5 609
  149.0598 13154 19
  151.0755 40858.5 60
  166.0863 672447.9 999
  177.0549 13657 20
  194.081 6165.8 9
  195.0653 410866.3 610
  212.0918 322194.3 478
//