ACCESSION: MSBNK-LCSB-LU128402
RECORD_TITLE: Methyldopa; LC-ESI-QFT; MS2; CE: 30; 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 1904
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 2785850.9375
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$SPLASH: splash10-014r-0900000000-3a645214899dc5d408cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0335 C3H5O+ 1 57.0335 0.15
  88.0394 C3H6NO2+ 1 88.0393 1.2
  105.07 C8H9+ 1 105.0699 1.21
  111.0441 C6H7O2+ 1 111.0441 0.64
  123.0441 C7H7O2+ 1 123.0441 0.58
  125.0597 C7H9O2+ 1 125.0597 -0.11
  131.0494 C9H7O+ 1 131.0491 1.98
  133.0648 C9H9O+ 1 133.0648 0.38
  139.0391 C7H7O3+ 1 139.039 0.6
  149.0599 C9H9O2+ 1 149.0597 1.16
  151.0755 C9H11O2+ 1 151.0754 0.77
  159.0438 C10H7O2+ 1 159.0441 -1.75
  166.0864 C9H12NO2+ 1 166.0863 0.74
  167.0703 C9H11O3+ 1 167.0703 0.33
  177.0546 C10H9O3+ 1 177.0546 0.03
  194.0814 C10H12NO3+ 1 194.0812 1.3
  195.0653 C10H11O4+ 1 195.0652 0.8
  212.0918 C10H14NO4+ 1 212.0917 0.39
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  57.0335 2980.1 3
  88.0394 6515.9 8
  105.07 5645.8 7
  111.0441 7018 9
  123.0441 27698.8 35
  125.0597 4673.9 6
  131.0494 2953.3 3
  133.0648 9914.4 12
  139.0391 623890.6 801
  149.0599 17368.2 22
  151.0755 43053.4 55
  159.0438 2192.2 2
  166.0864 777896.8 999
  167.0703 2372.9 3
  177.0546 14220.4 18
  194.0814 5246.3 6
  195.0653 227299.5 291
  212.0918 86637.2 111
//