ACCESSION: MSBNK-CASMI_2016-SM870403
RECORD_TITLE: Ethylenethiourea; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8704

CH$NAME: Ethylenethiourea
CH$NAME: 2-Imidazolidinethione
CH$NAME: Imidazolidine-2-thione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃H₆N₂S
CH$EXACT_MASS: 102.02517
CH$SMILES: S=C1NCCN1
CH$IUPAC: InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)
CH$LINK: CAS 96-45-7
CH$LINK: CHEBI 34750
CH$LINK: KEGG C14398
CH$LINK: PUBCHEM CID:2723650
CH$LINK: INCHIKEY PDQAZBWRQCGBEV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2005851
CH$LINK: COMPTOX DTXSID5020601

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.488 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 189.1595
MS$FOCUSED_ION: PRECURSOR_M/Z 103.0324
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0udi-0900000000-a5970ef964e960cb169d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.9951 C2H3S+ 1 58.995 2.35
  60.0558 CH6N3+ 1 60.0556 2.36
  69.0448 C3H5N2+ 1 69.0447 1.14
  76.0216 C2H6NS+ 1 76.0215 0.07
  86.0059 C3H4NS+ 1 86.0059 0.01
  86.0349 C2H4N3O+ 1 86.0349 -0.17
  103.0324 C3H7N2S+ 1 103.0324 -0.18
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  58.9951 130810 1
  60.0558 4949741.5 55
  69.0448 374162.5 4
  76.0216 405646.9 4
  86.0059 2235487.5 24
  86.0349 973659.2 10
  103.0324 89560536 999
//