ACCESSION: MSBNK-Eawag-EQ00293351
RECORD_TITLE: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-0a4i-9210000000-16e5de4420c4e38c44b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0301 C2H3N2- 1 55.0302 -1.59
  57.9756 CNS- 1 57.9757 -1.13
  61.0043 HN2O2- 1 61.0044 -0.81
  95.025 C4H3N2O- 1 95.0251 -1.08
  111.0023 C4H3N2S- 1 111.0022 0.71
  165.024 C6H5N4S- 1 165.024 -0.21
  166.0317 C6H6N4S- 1 166.0319 -0.82
  168.0236 C6H6N3OS- 1 168.0237 -0.34
  195.022 C6H5N5OS- 1 195.022 -0.22
  248.0014 C6H7ClN5O2S- 1 248.0014 -0.14
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  55.0301 353981.8 10
  57.9756 34746848 999
  61.0043 1254631.6 36
  95.025 389400.7 11
  111.0023 2627927 75
  165.024 2386822 68
  166.0317 2000736.5 57
  168.0236 645130.6 18
  195.022 887625.6 25
  248.0014 4943191 142
//