ACCESSION: MSBNK-Eawag-EQ027108
RECORD_TITLE: 2-Imidazolidinethione; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 271

CH$NAME: 2-Imidazolidinethione
CH$NAME: Ethylenethiourea
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$LINK: KEGG C14398
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 103.0324
MS$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 1.9.6

PK$SPLASH: splash10-0a4i-9000000000-890f2b1ffd1a0526706b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.9793 C2HS+ 1 56.9793 -0.31
  57.9872 C2H2S+ 1 57.9872 0.3
  58.0525 C2H6N2+ 1 58.0525 -0.17
  58.995 C2H3S+ 1 58.995 0.04
  59.9902 CH2NS+ 1 59.9902 -0.11
  69.0447 C3H5N2+ 1 69.0447 -0.5
  70.0525 C3H6N2+ 1 70.0525 -0.42
  74.0058 C2H4NS+ 1 74.0059 -0.9
  76.0215 C2H6NS+ 1 76.0215 -1.01
  83.9902 C3H2NS+ 1 83.9902 -0.43
  85.0396 C3H5N2O+ 1 85.0396 -0.11
  86.0059 C3H4NS+ 1 86.0059 -0.42
  103.0324 C3H7N2S+ 1 103.0324 0.04
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  56.9793 150853.1 13
  57.9872 191190 17
  58.0525 41805.1 3
  58.995 3307627.5 297
  59.9902 11097200 999
  69.0447 279210.9 25
  70.0525 812601.9 73
  74.0058 195297.1 17
  76.0215 99547.5 8
  83.9902 554856.9 49
  85.0396 159516 14
  86.0059 4965777.5 447
  103.0324 1844315.1 166
//