ACCESSION: MSBNK-LCSB-LU104506
RECORD_TITLE: Ethionamide; LC-ESI-QFT; MS2; CE: 90; 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_MIX503
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 3434
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 6.589 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 167.0637
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12675987.6875
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$SPLASH: splash10-055f-0900000000-32f78de8e2b4769be16b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.44
  61.0106 C2H5S+ 1 61.0106 -0.8
  62.0185 C2H6S+ 1 62.0185 0.05
  63.0262 C2H7S+ 1 63.0263 -1.67
  65.0384 C5H5+ 1 65.0386 -3.25
  78.0337 C5H4N+ 1 78.0338 -1.53
  79.0542 C6H7+ 1 79.0542 -0.35
  80.0494 C5H6N+ 1 80.0495 -1.01
  92.0494 C6H6N+ 1 92.0495 -1.18
  93.0573 C6H7N+ 1 93.0573 -0.09
  96.0808 C6H10N+ 1 96.0808 -0.16
  97.0076 C8H+ 1 97.0073 3.36
  106.0651 C7H8N+ 1 106.0651 -0.11
  107.0729 C7H9N+ 1 107.073 -0.43
  108.0681 C6H8N2+ 1 108.0682 -0.71
  108.0807 C7H10N+ 1 108.0808 -0.52
  112.0215 C5H6NS+ 1 112.0215 -0.22
  117.0573 C8H7N+ 1 117.0573 0.22
  118.0525 C7H6N2+ 1 118.0525 -0.5
  119.0604 C7H7N2+ 1 119.0604 -0.01
  123.0916 C7H11N2+ 1 123.0917 -0.76
  125.0293 C6H7NS+ 1 125.0294 -0.18
  133.076 C8H9N2+ 1 133.076 -0.23
  134.0838 C8H10N2+ 1 134.0838 -0.32
  140.0527 C7H10NS+ 1 140.0528 -1.08
  149.0295 C8H7NS+ 1 149.0294 0.9
  150.0372 C8H8NS+ 1 150.0372 0.21
  151.0447 C8H9NS+ 1 151.045 -1.89
  152.0403 C7H8N2S+ 1 152.0403 0.17
  167.0637 C8H11N2S+ 1 167.0637 -0.49
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  56.0495 4290.2 2
  61.0106 21553.3 11
  62.0185 2755 1
  63.0262 2995.7 1
  65.0384 12589.2 6
  78.0337 26417.4 13
  79.0542 32050.8 16
  80.0494 71771.9 37
  92.0494 24508.5 12
  93.0573 221113 115
  96.0808 13691.7 7
  97.0076 60347.6 31
  106.0651 451393 236
  107.0729 1073059.6 562
  108.0681 19708.7 10
  108.0807 52141.8 27
  112.0215 30912 16
  117.0573 26542.3 13
  118.0525 319450.5 167
  119.0604 105771.2 55
  123.0916 19904.9 10
  125.0293 1240632.2 650
  133.076 1006801 527
  134.0838 260230.6 136
  140.0527 1906294.9 999
  149.0295 3819.5 2
  150.0372 6349.7 3
  151.0447 5059.6 2
  152.0403 61989.9 32
  167.0637 86702.8 45
//