ACCESSION: MSBNK-LCSB-LU128455
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 1000
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 997
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 NEGATIVE
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 3.618 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 198.9363
MS$FOCUSED_ION: PRECURSOR_M/Z 210.0772
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 822819.4648437
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$SPLASH: splash10-0002-0900000000-0fac438fc29e5960a044
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  86.0248 C3H4NO2- 1 86.0248 0.51
  93.0347 C6H5O- 1 93.0346 1.02
  95.0502 C6H7O- 1 95.0502 -0.81
  106.0425 C7H6O- 1 106.0424 1.12
  108.0218 C6H4O2- 1 108.0217 1.23
  109.0295 C6H5O2- 1 109.0295 -0.22
  121.0295 C7H5O2- 1 121.0295 -0.39
  121.0661 C8H9O- 1 121.0659 1.56
  122.0374 C7H6O2- 1 122.0373 0.51
  123.0452 C7H7O2- 1 123.0452 -0.02
  131.0502 C9H7O- 1 131.0502 -0.08
  133.0294 C8H5O2- 1 133.0295 -0.77
  137.0242 C7H5O3- 1 137.0244 -1.81
  147.0453 C9H7O2- 1 147.0452 1.24
  148.0531 C9H8O2- 1 148.053 0.53
  149.0608 C9H9O2- 1 149.0608 0.04
  154.0273 C7H6O4- 1 154.0272 1.03
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  86.0248 15349.4 211
  93.0347 3336.7 46
  95.0502 3126.4 43
  106.0425 2867.3 39
  108.0218 6853.4 94
  109.0295 35648.4 491
  121.0295 3526.4 48
  121.0661 3461 47
  122.0374 17126.8 236
  123.0452 16337.6 225
  131.0502 1869.8 25
  133.0294 3056.5 42
  137.0242 2462.7 33
  147.0453 4765.8 65
  148.0531 28767.7 396
  149.0608 72447.1 999
  154.0273 3210.4 44
//