ACCESSION: MSBNK-Eawag-EQ01061304
RECORD_TITLE: Allylthiourea; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10613
CH$NAME: Allylthiourea
CH$NAME: CID 7995
CH$NAME: N`-prop-2-enylcarbamimidothioic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C4H8N2S
CH$EXACT_MASS: 116.0408193
CH$SMILES: C=CCNC(=S)N
CH$IUPAC: InChI=1S/C4H8N2S/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7)
CH$LINK: CAS 109-57-9
CH$LINK: CHEBI 74079
CH$LINK: PUBCHEM CID:7995
CH$LINK: INCHIKEY HTKFORQRBXIQHD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1266393
AC$INSTRUMENT: Q Exactive Plus
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 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-135
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 2.019 min
MS$FOCUSED_ION: BASE_PEAK 117.0481
MS$FOCUSED_ION: PRECURSOR_M/Z 117.0481
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 285598085.22
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0aor-9500000000-4ea4ec1c640fb27914d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0493 C3H6N+ 1 56.0495 -2.67
  58.0651 C3H8N+ 1 58.0651 -0.65
  59.9902 CH2NS+ 1 59.9902 -1.31
  67.0416 C4H5N+ 1 67.0417 -0.73
  73.0104 C3H5S+ 1 73.0106 -3.02
  100.0214 C4H6NS+ 1 100.0215 -1.3
  117.048 C4H9N2S+ 1 117.0481 -1.04
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  56.0493 120968.6 16
  58.0651 7398751.5 999
  59.9902 2195804.5 296
  67.0416 1858196.8 250
  73.0104 210944.8 28
  100.0214 2366224.2 319
  117.048 4218812.5 569
//
