ACCESSION: MSBNK-LCSB-LU104505
RECORD_TITLE: Ethionamide; 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 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 3431
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3429
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 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$CHROMATOGRAPHY: RETENTION_TIME 6.599 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 10682968.8125
MS$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$SPLASH: splash10-000x-0900000000-38c0adb0b232a832dd55
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 1.16
61.0106 C2H5S+ 1 61.0106 -0.15
65.0386 C5H5+ 1 65.0386 0.32
78.0338 C5H4N+ 1 78.0338 -0.53
79.0542 C6H7+ 1 79.0542 -0.21
80.0494 C5H6N+ 1 80.0495 -1.42
92.0494 C6H6N+ 1 92.0495 -0.86
93.0573 C6H7N+ 1 93.0573 0.24
96.0808 C6H10N+ 1 96.0808 -0.09
97.0076 C8H+ 1 97.0073 3.36
106.0652 C7H8N+ 1 106.0651 0.34
107.0729 C7H9N+ 1 107.073 -0.27
108.0681 C6H8N2+ 1 108.0682 -0.76
108.0807 C7H10N+ 1 108.0808 -0.5
112.0216 C5H6NS+ 1 112.0215 0.69
117.0573 C8H7N+ 1 117.0573 -0.05
118.0525 C7H6N2+ 1 118.0525 -0.76
119.0604 C7H7N2+ 1 119.0604 0.05
123.0916 C7H11N2+ 1 123.0917 -0.74
125.0294 C6H7NS+ 1 125.0294 0.15
133.076 C8H9N2+ 1 133.076 0.07
134.0838 C8H10N2+ 1 134.0838 -0.25
140.0528 C7H10NS+ 1 140.0528 -0.67
149.0293 C8H7NS+ 1 149.0294 -0.65
150.0373 C8H8NS+ 1 150.0372 0.7
151.0453 C8H9NS+ 1 151.045 1.83
152.0402 C7H8N2S+ 1 152.0403 -0.35
167.0637 C8H11N2S+ 1 167.0637 -0.02
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
56.0495 4348 1
61.0106 41439 12
65.0386 5384.3 1
78.0338 6842.9 2
79.0542 10513.8 3
80.0494 15778.7 4
92.0494 4920.6 1
93.0573 122287.9 38
96.0808 7471.9 2
97.0076 31249.1 9
106.0652 95677.5 29
107.0729 1193588.4 374
108.0681 8953.3 2
108.0807 60322.5 18
112.0216 18966.3 5
117.0573 27123.2 8
118.0525 86544 27
119.0604 40038.6 12
123.0916 21026.8 6
125.0294 556688.8 174
133.076 983207.1 308
134.0838 740725.4 232
140.0528 3187486 999
149.0293 3219.3 1
150.0373 25235.6 7
151.0453 3873.3 1
152.0402 81881.1 25
167.0637 508755.3 159
//
