ACCESSION: MSBNK-LCSB-LU125502
RECORD_TITLE: Thiophanate; LC-ESI-QFT; MS2; CE: 30; 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 1255
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8618
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8617
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Thiophanate
CH$NAME: N'-ethoxycarbonyl-N-[2-[(N-ethoxycarbonyl-C-sulfanylcarbonimidoyl)amino]phenyl]carbamimidothioic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₈N₄O₄S₂
CH$EXACT_MASS: 370.0769
CH$SMILES: CCOC(=O)NC(=S)NC1=C(NC(=S)NC(=O)OCC)C=CC=C1
CH$IUPAC: InChI=1S/C14H18N4O4S2/c1-3-21-13(19)17-11(23)15-9-7-5-6-8-10(9)16-12(24)18-14(20)22-4-2/h5-8H,3-4H2,1-2H3,(H2,15,17,19,23)(H2,16,18,20,24)
CH$LINK: CAS 37359-51-6
CH$LINK: CHEBI 82060
CH$LINK: CHEMSPIDER 2297684
CH$LINK: INCHIKEY YFNCATAIYKQPOO-UHFFFAOYSA-N
CH$LINK: KEGG C18918
CH$LINK: PUBCHEM CID:3032792

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 16.519 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 371.0842
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11600925.375
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$SPLASH: splash10-0udi-0910000000-8051f67265f4eeab3e35
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.9902 CH2NS+ 1 59.9902 -0.03
  62.0236 CH4NO2+ 1 62.0237 -0.15
  85.9695 C2NOS+ 1 85.9695 -0.13
  88.0216 C3H6NS+ 1 88.0215 0.25
  90.055 C3H8NO2+ 1 90.055 0.56
  93.0572 C6H7N+ 2 93.0573 -0.58
  103.9801 C2H2NO2S+ 2 103.9801 0.43
  109.0761 C6H9N2+ 2 109.076 0.61
  132.0114 C4H6NO2S+ 2 132.0114 0.43
  134.0713 C7H8N3+ 3 134.0713 0.15
  135.0552 C7H7N2O+ 2 135.0553 -0.47
  149.017 C7H5N2S+ 2 149.0168 1.11
  151.0324 C7H7N2S+ 2 151.0324 -0.08
  160.0505 C8H6N3O+ 3 160.0505 -0.31
  176.0278 C8H6N3S+ 4 176.0277 0.51
  177.0116 C8H5N2OS+ 4 177.0117 -0.48
  178.0611 C8H8N3O2+ 3 178.0611 0.21
  179.0637 C9H11N2S+ 4 179.0637 -0.49
  192.9893 C8H5N2S2+ 2 192.9889 2.16
  194.0383 C8H8N3OS+ 5 194.0383 0.35
  195.0223 C8H7N2O2S+ 2 195.0223 0.24
  206.0924 C10H12N3O2+ 3 206.0924 0.21
  219.0335 C9H7N4OS+ 5 219.0335 0.09
  223.0539 C10H11N2O2S+ 3 223.0536 1.44
  235.9948 C9H6N3OS2+ 7 235.9947 0.3
  240.0802 C10H14N3O2S+ 4 240.0801 0.43
  245.0128 C10H5N4O2S+ 4 245.0128 0.05
  265.0752 C11H13N4O2S+ 5 265.0754 -0.71
  279.0005 C10H7N4O2S2+ 3 279.0005 0.05
  282.0365 C11H12N3O2S2+ 4 282.0365 -0.08
  291.0545 C12H11N4O3S+ 3 291.0546 -0.55
  325.0423 C12H13N4O3S2+ 2 325.0424 -0.16
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  59.9902 293209.2 33
  62.0236 103856 11
  85.9695 216379 24
  88.0216 21301.8 2
  90.055 118137.6 13
  93.0572 13506.3 1
  103.9801 85343.7 9
  109.0761 114382.3 13
  132.0114 126802.9 14
  134.0713 77893 8
  135.0552 56719.9 6
  149.017 68594.2 7
  151.0324 8776798 999
  160.0505 221533.2 25
  176.0278 53976.3 6
  177.0116 32820.7 3
  178.0611 119675.6 13
  179.0637 9121.8 1
  192.9893 27619.4 3
  194.0383 306211.3 34
  195.0223 14662.4 1
  206.0924 304530.4 34
  219.0335 210588.5 23
  223.0539 25469.5 2
  235.9948 365932.4 41
  240.0802 24807.8 2
  245.0128 38900.3 4
  265.0752 80166.9 9
  279.0005 53706.8 6
  282.0365 110561.3 12
  291.0545 60983.1 6
  325.0423 50597.4 5
//