ACCESSION: MSBNK-Eawag-EQ00293352
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.147 min
MS$FOCUSED_ION: BASE_PEAK 248.0014
MS$FOCUSED_ION: PRECURSOR_M/Z 248.0014
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 134504502.14
MS$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$SPLASH: splash10-0a4i-9200000000-b6acbd485a3d7fe28cf2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0301 C2H3N2- 1 55.0302 -1.93
  57.9756 CNS- 1 57.9757 -1.26
  61.0043 HN2O2- 1 61.0044 -0.88
  95.0251 C4H3N2O- 2 95.0251 0.36
  111.0022 C4H3N2S- 1 111.0022 0.02
  117.9524 C3HClNS- 1 117.9524 0.28
  150.0007 C5H2N4S- 1 150.0006 0.71
  151.0085 C5H3N4S- 1 151.0084 0.54
  165.024 C6H5N4S- 1 165.024 -0.49
  166.0319 C6H6N4S- 1 166.0319 0.46
  168.0239 C6H6N3OS- 1 168.0237 1.02
  195.0212 C6H5N5OS- 1 195.022 -4.06
  248.0011 C6H7ClN5O2S- 1 248.0014 -1.55
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  55.0301 729562.2 21
  57.9756 34193136 999
  61.0043 1438033.5 42
  95.0251 568802.6 16
  111.0022 1906492.4 55
  117.9524 352059.1 10
  150.0007 512620.7 14
  151.0085 542302.6 15
  165.024 3447406 100
  166.0319 731738.1 21
  168.0239 343955.8 10
  195.0212 372596.9 10
  248.0011 450038.6 13
//
