MassBank Record: SM870403



 Ethylenethiourea; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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 //