ACCESSION: MSBNK-LCSB-LU128405
RECORD_TITLE: Methyldopa; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 2582280
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$SPLASH: splash10-0ik9-2900000000-12e8807fcf5ecb8743f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 1.55
  55.0179 C3H3O+ 1 55.0178 1.58
  56.0495 C3H6N+ 1 56.0495 0.38
  57.0574 C3H7N+ 1 57.0573 1.12
  58.0652 C3H8N+ 1 58.0651 0.86
  65.0386 C5H5+ 1 65.0386 -0.21
  67.0542 C5H7+ 1 67.0542 -0.34
  77.0386 C6H5+ 1 77.0386 0.48
  79.0542 C6H7+ 1 79.0542 -0.18
  80.0248 C5H4O+ 1 80.0257 -11.36
  81.0171 CH5O4+ 1 81.0182 -14.58
  81.0335 C5H5O+ 1 81.0335 0.51
  88.0394 C3H6NO2+ 1 88.0393 0.94
  91.0542 C7H7+ 1 91.0542 -0.28
  92.0495 C6H6N+ 1 92.0495 0.26
  93.0335 C6H5O+ 1 93.0335 0.59
  93.0699 C7H9+ 1 93.0699 0.66
  95.0491 C6H7O+ 1 95.0491 -0.1
  103.0542 C8H7+ 1 103.0542 0.13
  105.0336 C7H5O+ 1 105.0335 1.37
  105.0699 C8H9+ 1 105.0699 0.05
  107.0492 C7H7O+ 1 107.0491 0.5
  109.0284 C6H5O2+ 1 109.0284 -0.06
  110.0363 C6H6O2+ 1 110.0362 0.26
  111.0441 C6H7O2+ 1 111.0441 0.16
  120.0807 C8H10N+ 1 120.0808 -0.38
  121.0648 C8H9O+ 1 121.0648 0.02
  123.0441 C7H7O2+ 1 123.0441 -0.04
  125.0597 C7H9O2+ 1 125.0597 -0.42
  131.0492 C9H7O+ 1 131.0491 0.35
  133.0519 C8H7NO+ 1 133.0522 -2.23
  133.0647 C9H9O+ 1 133.0648 -0.88
  139.039 C7H7O3+ 1 139.039 0.27
  140.0492 C10H6N+ 1 140.0495 -2.07
  148.0758 C9H10NO+ 1 148.0757 0.49
  149.0597 C9H9O2+ 1 149.0597 0.03
  150.0552 C8H8NO2+ 1 150.055 1.9
  151.063 C8H9NO2+ 1 151.0628 1.3
  166.0863 C9H12NO2+ 1 166.0863 0.28
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  53.0387 5187.7 10
  55.0179 4564.6 9
  56.0495 36770.9 73
  57.0574 11359.2 22
  58.0652 5867.7 11
  65.0386 125805.5 252
  67.0542 4949.5 9
  77.0386 2789 5
  79.0542 21923.5 44
  80.0248 2124.4 4
  81.0171 5313.4 10
  81.0335 3610.1 7
  88.0394 6993.2 14
  91.0542 10643.5 21
  92.0495 3138.9 6
  93.0335 113090.4 227
  93.0699 19662.9 39
  95.0491 19445.5 39
  103.0542 267851.9 538
  105.0336 3906.2 7
  105.0699 40988.8 82
  107.0492 7339.9 14
  109.0284 4293.2 8
  110.0363 3587.8 7
  111.0441 496909.2 999
  120.0807 20254.4 40
  121.0648 74346.1 149
  123.0441 95276 191
  125.0597 3702.3 7
  131.0492 142758.6 287
  133.0519 3607 7
  133.0647 4210 8
  139.039 87665.1 176
  140.0492 1820.1 3
  148.0758 9529.3 19
  149.0597 37295.2 74
  150.0552 1921.6 3
  151.063 23449.7 47
  166.0863 83749.1 168
//