ACCESSION: MSBNK-LCSB-LU128454
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 999
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 998
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 3.618 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 1197661.4104
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$SPLASH: splash10-0002-1900000000-e554f2bc42a1a0ec2342
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  86.0248 C3H4NO2- 1 86.0248 0.51
  93.0345 C6H5O- 1 93.0346 -0.54
  95.0505 C6H7O- 1 95.0502 2.96
  106.0422 C7H6O- 1 106.0424 -2.19
  108.0215 C6H4O2- 1 108.0217 -2.02
  109.0295 C6H5O2- 1 109.0295 -0.15
  121.0294 C7H5O2- 1 121.0295 -0.64
  121.0656 C8H9O- 1 121.0659 -1.97
  122.0374 C7H6O2- 1 122.0373 0.58
  123.0452 C7H7O2- 1 123.0452 0.29
  124.0165 C6H4O3- 1 124.0166 -0.67
  131.0504 C9H7O- 1 131.0502 0.96
  137.0244 C7H5O3- 1 137.0244 -0.14
  148.0531 C9H8O2- 1 148.053 0.53
  149.0608 C9H9O2- 1 149.0608 0.04
  154.0271 C7H6O4- 1 154.0272 -0.15
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  86.0248 43684.8 227
  93.0345 2890.2 15
  95.0505 3184.6 16
  106.0422 2174.4 11
  108.0215 3258.1 16
  109.0295 46421.6 241
  121.0294 3852.1 20
  121.0656 4006.7 20
  122.0374 42649.2 221
  123.0452 42476.2 221
  124.0165 5365.5 27
  131.0504 3380.9 17
  137.0244 7307.7 38
  148.0531 21837.2 113
  149.0608 191985.5 999
  154.0271 13673.5 71
//