ACCESSION: MSBNK-LCSB-LU104504
RECORD_TITLE: Ethionamide; 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 1045
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 3432
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 6.556 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 7170380.015625
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$SPLASH: splash10-00kf-0900000000-fff825d4a3d34da336ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0106 C2H5S+ 1 61.0106 -0.24
  62.0185 C2H6S+ 1 62.0185 1.08
  79.0541 C6H7+ 1 79.0542 -1.63
  80.0493 C5H6N+ 1 80.0495 -1.99
  93.0573 C6H7N+ 1 93.0573 0.36
  97.0077 C8H+ 1 97.0073 4.03
  106.065 C7H8N+ 1 106.0651 -1.03
  107.0729 C7H9N+ 1 107.073 -0.27
  108.0808 C7H10N+ 1 108.0808 -0.23
  112.0216 C5H6NS+ 1 112.0215 0.46
  117.0573 C8H7N+ 1 117.0573 0.16
  118.0522 C7H6N2+ 1 118.0525 -3.01
  119.0603 C7H7N2+ 1 119.0604 -0.39
  123.0917 C7H11N2+ 1 123.0917 -0.2
  125.0294 C6H7NS+ 1 125.0294 0.13
  133.0761 C8H9N2+ 1 133.076 0.25
  134.0838 C8H10N2+ 1 134.0838 -0.19
  140.0528 C7H10NS+ 1 140.0528 -0.43
  150.0373 C8H8NS+ 1 150.0372 0.56
  152.0403 C7H8N2S+ 1 152.0403 0.1
  167.0637 C8H11N2S+ 1 167.0637 -0.16
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  61.0106 50430.8 15
  62.0185 3925.1 1
  79.0541 6885 2
  80.0493 3555.6 1
  93.0573 31266.6 9
  97.0077 16781 4
  106.065 18439.6 5
  107.0729 303655.8 90
  108.0808 39744.7 11
  112.0216 4024.8 1
  117.0573 18441.5 5
  118.0522 12407.5 3
  119.0603 6122.9 1
  123.0917 17609.5 5
  125.0294 103482.3 30
  133.0761 563005.4 167
  134.0838 1040400.4 309
  140.0528 3358351 999
  150.0373 34622.1 10
  152.0403 53532.7 15
  167.0637 1733549.2 515
//