ACCESSION: MSBNK-LCSB-LU128403
RECORD_TITLE: Methyldopa; LC-ESI-QFT; MS2; CE: 45; 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 1905
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1903
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 2272318.375
MS$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$SPLASH: splash10-014r-0900000000-0bd648534baeba246d85
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.85
57.0335 C3H5O+ 1 57.0335 -0.32
58.0651 C3H8N+ 1 58.0651 -0.19
65.0386 C5H5+ 1 65.0386 0.37
88.0393 C3H6NO2+ 1 88.0393 -0.44
93.0336 C6H5O+ 1 93.0335 1.49
93.0698 C7H9+ 1 93.0699 -1.06
94.0653 C6H8N+ 1 94.0651 1.44
103.0542 C8H7+ 1 103.0542 -0.09
105.0699 C8H9+ 1 105.0699 0.56
107.0492 C7H7O+ 1 107.0491 0.28
111.0441 C6H7O2+ 1 111.0441 0.5
120.081 C8H10N+ 1 120.0808 2.04
121.0649 C8H9O+ 1 121.0648 0.78
123.0441 C7H7O2+ 1 123.0441 0.39
125.0597 C7H9O2+ 1 125.0597 -0.05
131.0492 C9H7O+ 1 131.0491 0.7
133.0648 C9H9O+ 1 133.0648 0.38
139.039 C7H7O3+ 1 139.039 0.49
148.0756 C9H10NO+ 1 148.0757 -0.54
149.0598 C9H9O2+ 1 149.0597 0.75
151.0753 C9H11O2+ 1 151.0754 -0.14
159.044 C10H7O2+ 1 159.0441 -0.4
166.0864 C9H12NO2+ 1 166.0863 0.65
167.0703 C9H11O3+ 1 167.0703 0.15
177.0547 C10H9O3+ 1 177.0546 0.46
195.0652 C10H11O4+ 1 195.0652 0.33
212.0919 C10H14NO4+ 1 212.0917 0.61
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
56.0495 8057.6 11
57.0335 4763.3 6
58.0651 2326.4 3
65.0386 3554.5 4
88.0393 11704.7 15
93.0336 11852.8 16
93.0698 1989.9 2
94.0653 2280.1 3
103.0542 16800.2 22
105.0699 20372.1 27
107.0492 4596.5 6
111.0441 145428.2 198
120.081 5214.6 7
121.0649 18601.2 25
123.0441 82084.7 112
125.0597 2695.7 3
131.0492 66355.9 90
133.0648 16986.7 23
139.039 728315.9 995
148.0756 3979.5 5
149.0598 58948.5 80
151.0753 24287.9 33
159.044 3962.3 5
166.0864 731096.2 999
167.0703 2747.1 3
177.0547 13062.6 17
195.0652 17870.9 24
212.0919 2423 3
//
