ACCESSION: MSBNK-LCSB-LU128404
RECORD_TITLE: Methyldopa; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 2179735.75
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$SPLASH: splash10-03y0-0900000000-6445a0bf430d1c66654b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -0.63
  56.0496 C3H6N+ 1 56.0495 1.4
  57.0335 C3H5O+ 1 57.0335 -0.05
  57.0573 C3H7N+ 1 57.0573 0.79
  58.0651 C3H8N+ 1 58.0651 0.13
  65.0386 C5H5+ 1 65.0386 0.14
  79.0542 C6H7+ 1 79.0542 0.21
  88.0393 C3H6NO2+ 1 88.0393 -0.01
  91.0544 C7H7+ 1 91.0542 1.56
  92.0493 C6H6N+ 1 92.0495 -1.97
  93.0336 C6H5O+ 1 93.0335 1.08
  93.07 C7H9+ 1 93.0699 1.48
  95.0492 C6H7O+ 1 95.0491 0.62
  103.0543 C8H7+ 1 103.0542 0.87
  105.07 C8H9+ 1 105.0699 1.07
  107.0493 C7H7O+ 1 107.0491 1.14
  109.0284 C6H5O2+ 1 109.0284 0.29
  111.0441 C6H7O2+ 1 111.0441 0.71
  120.0809 C8H10N+ 1 120.0808 1.15
  121.0649 C8H9O+ 1 121.0648 0.78
  123.0441 C7H7O2+ 1 123.0441 0.64
  125.06 C7H9O2+ 1 125.0597 2.08
  131.0493 C9H7O+ 1 131.0491 0.93
  133.0523 C8H7NO+ 1 133.0522 0.29
  133.065 C9H9O+ 1 133.0648 1.3
  139.0391 C7H7O3+ 1 139.039 0.82
  148.076 C9H10NO+ 1 148.0757 1.94
  149.0598 C9H9O2+ 1 149.0597 0.85
  151.063 C8H9NO2+ 1 151.0628 1.2
  151.0753 C9H11O2+ 1 151.0754 -0.34
  159.0438 C10H7O2+ 1 159.0441 -1.36
  166.0864 C9H12NO2+ 1 166.0863 0.74
  177.0546 C10H9O3+ 1 177.0546 0.11
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  55.0178 2346.4 5
  56.0496 29072.2 66
  57.0335 3313 7
  57.0573 7277.2 16
  58.0651 6784.9 15
  65.0386 25974.1 59
  79.0542 7509.8 17
  88.0393 8253 18
  91.0544 4486.4 10
  92.0493 2845.3 6
  93.0336 61486.9 140
  93.07 8405.3 19
  95.0492 5631.5 12
  103.0543 109145.4 249
  105.07 30097 68
  107.0493 8852.1 20
  109.0284 3186.4 7
  111.0441 436702.2 999
  120.0809 13322.4 30
  121.0649 65513.5 149
  123.0441 95490.3 218
  125.06 4386 10
  131.0493 170441.3 389
  133.0523 4969.9 11
  133.065 13882.6 31
  139.0391 348966.1 798
  148.076 10313.3 23
  149.0598 75931.6 173
  151.063 8800.3 20
  151.0753 4335.1 9
  159.0438 4070.9 9
  166.0864 330535.9 756
  177.0546 4947.8 11
//