ACCESSION: MSBNK-Eawag-EQ00293302
RECORD_TITLE: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine; LC-ESI-QFT; MS2; CE: 30%; 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 2933
CH$NAME: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine
CH$NAME: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H8ClN5O2S
CH$EXACT_MASS: 249.0087232
CH$SMILES: CN\C(NCC1=CN=C(Cl)S1)=N/[N+]([O-])=O
CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)
CH$LINK: CAS 15203-78-8
CH$LINK: KEGG C18508
CH$LINK: PUBCHEM CID:213027
CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 184723
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.165 min
MS$FOCUSED_ION: BASE_PEAK 250.016
MS$FOCUSED_ION: PRECURSOR_M/Z 250.016
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 221153798.4
MS$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$SPLASH: splash10-0159-0900000000-f25f7e2fde10c4af47a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  86.0058 C3H4NS+ 1 86.0059 -0.59
  110.0713 C5H8N3+ 1 110.0713 -0.16
  113.0167 C4H5N2S+ 1 113.0168 -0.52
  131.9669 C4H3ClNS+ 1 131.9669 -0.1
  146.9781 C4H4ClN2S+ 1 146.9778 1.88
  147.9859 C4H5ClN2S+ 1 147.9856 1.89
  168.0463 C6H8N4S+ 1 168.0464 -0.45
  169.0541 C6H9N4S+ 1 169.0542 -0.61
  172.9804 C5H4ClN3S+ 1 172.9809 -2.99
  174.9728 C5H4ClN2OS+ 1 174.9727 0.15
  204.023 C6H9ClN4S+ 1 204.0231 -0.49
  206.0156 C6H9ClN3OS+ 1 206.0149 3
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  86.0058 439053.2 16
  110.0713 1593189 59
  113.0167 3553444 131
  131.9669 24866150 922
  146.9781 597634.5 22
  147.9859 360845.2 13
  168.0463 6661454.5 247
  169.0541 26928250 999
  172.9804 433213.7 16
  174.9728 924215.3 34
  204.023 560085.9 20
  206.0156 464970.9 17
//
