MassBank Record: MSBNK-LCSB-LU104503
ACCESSION: MSBNK-LCSB-LU104503
RECORD_TITLE: Ethionamide; 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 1045
COMMENT: DATASET 20200303_ENTACT_RP_MIX499
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3435
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3431
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Ethionamide
CH$NAME: 2-ethylpyridine-4-carboximidothioic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H10N2S
CH$EXACT_MASS: 166.0565
CH$SMILES: CCC1=NC=CC(=C1)C(N)=S
CH$IUPAC: InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)
CH$LINK: CAS
536-33-4
CH$LINK: CHEBI
4885
CH$LINK: CHEMSPIDER
2041901
CH$LINK: INCHIKEY
AEOCXXJPGCBFJA-UHFFFAOYSA-N
CH$LINK: KEGG
C07665
CH$LINK: PUBCHEM
CID:2761171
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.599 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 167.0637
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11082394.4375
MS$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$SPLASH: splash10-014l-0900000000-53307727a0bcf008fb31
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.0106 C2H5S+ 1 61.0106 -0.09
93.0574 C6H7N+ 1 93.0573 1.31
107.0729 C7H9N+ 1 107.073 -0.41
108.0808 C7H10N+ 1 108.0808 0.27
123.0917 C7H11N2+ 1 123.0917 0.31
125.0294 C6H7NS+ 1 125.0294 0.33
133.0761 C8H9N2+ 1 133.076 0.3
134.0839 C8H10N2+ 1 134.0838 0.21
140.0528 C7H10NS+ 1 140.0528 -0.01
150.0372 C8H8NS+ 1 150.0372 0.09
152.0404 C7H8N2S+ 1 152.0403 0.55
167.0638 C8H11N2S+ 1 167.0637 0.16
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
61.0106 39347.2 6
93.0574 6702 1
107.0729 105918.8 17
108.0808 23290.4 3
123.0917 10864.8 1
125.0294 14284.1 2
133.0761 264516.1 43
134.0839 881855.2 146
140.0528 3080875 510
150.0372 46046 7
152.0404 19238.2 3
167.0638 6033757.5 999
//