ACCESSION: MSBNK-LCSB-LU128406
RECORD_TITLE: Methyldopa; LC-ESI-QFT; MS2; CE: 90; 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 1895
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1893
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 1886524
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$SPLASH: splash10-0wmi-5900000000-d65b51ee7f084ebec36e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 1.62
  55.018 C3H3O+ 1 55.0178 2.49
  56.0495 C3H6N+ 1 56.0495 0.72
  57.0574 C3H7N+ 1 57.0573 0.99
  58.0652 C3H8N+ 1 58.0651 1.84
  65.0386 C5H5+ 1 65.0386 0.14
  67.0543 C5H7+ 1 67.0542 0.91
  77.0385 C6H5+ 1 77.0386 -0.51
  79.0542 C6H7+ 1 79.0542 0.21
  80.0246 C5H4O+ 1 80.0257 -13.17
  81.0171 CH5O4+ 1 81.0182 -14.11
  81.0336 C5H5O+ 1 81.0335 0.89
  88.0395 C3H6NO2+ 1 88.0393 2.33
  91.0544 C7H7+ 1 91.0542 1.98
  93.0336 C6H5O+ 1 93.0335 0.91
  93.07 C7H9+ 1 93.0699 1.81
  94.0653 C6H8N+ 1 94.0651 1.6
  95.0492 C6H7O+ 1 95.0491 0.62
  103.0543 C8H7+ 1 103.0542 0.57
  105.0335 C7H5O+ 1 105.0335 0.5
  105.07 C8H9+ 1 105.0699 0.85
  107.0493 C7H7O+ 1 107.0491 1.78
  109.0284 C6H5O2+ 1 109.0284 0.15
  110.0365 C6H6O2+ 1 110.0362 2.89
  111.0441 C6H7O2+ 1 111.0441 0.5
  120.0808 C8H10N+ 1 120.0808 -0.19
  121.0649 C8H9O+ 1 121.0648 0.78
  123.0441 C7H7O2+ 1 123.0441 0.39
  131.0492 C9H7O+ 1 131.0491 0.7
  133.0521 C8H7NO+ 1 133.0522 -0.97
  139.0392 C7H7O3+ 1 139.039 1.48
  140.0495 C10H6N+ 1 140.0495 0.44
  148.0758 C9H10NO+ 1 148.0757 0.7
  149.06 C9H9O2+ 1 149.0597 1.98
  150.0547 C8H8NO2+ 1 150.055 -1.56
  151.063 C8H9NO2+ 1 151.0628 1.2
  166.0865 C9H12NO2+ 1 166.0863 1.48
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  53.0387 17854.6 47
  55.018 6145.9 16
  56.0495 30047.9 80
  57.0574 10232.3 27
  58.0652 2776.1 7
  65.0386 321333.9 856
  67.0543 9565.8 25
  77.0385 10255.1 27
  79.0542 28001.2 74
  80.0246 1704.9 4
  81.0171 9197.4 24
  81.0336 6868.5 18
  88.0395 1998.1 5
  91.0544 19090.1 50
  93.0336 97015.7 258
  93.07 16271.9 43
  94.0653 2643.3 7
  95.0492 52825.6 140
  103.0543 374813.4 999
  105.0335 6832.9 18
  105.07 23668.8 63
  107.0493 6427.8 17
  109.0284 6674.3 17
  110.0365 5310.7 14
  111.0441 351828.4 937
  120.0808 13899.2 37
  121.0649 37019.5 98
  123.0441 82699.7 220
  131.0492 68288.9 182
  133.0521 4285.8 11
  139.0392 16900.2 45
  140.0495 2650.2 7
  148.0758 4982.8 13
  149.06 9790.1 26
  150.0547 2462.3 6
  151.063 18594.2 49
  166.0865 15288 40
//