ACCESSION: MSBNK-Eawag-EQ00293305
RECORD_TITLE: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-03e9-2900000000-dddf8165ae5a7340ac8f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 0.01
  55.0416 C3H5N+ 1 55.0417 -0.32
  57.0447 C2H5N2+ 1 57.0447 -0.47
  58.995 C2H3S+ 1 58.995 0.04
  69.0447 C3H5N2+ 1 69.0447 -0.29
  70.995 C3H3S+ 1 70.995 -0.66
  81.0448 C4H5N2+ 1 81.0447 1.2
  83.0603 C4H7N2+ 1 83.0604 -1.05
  86.0059 C3H4NS+ 1 86.0059 -0.51
  87.9948 C3H3ClN+ 2 87.9949 -0.9
  96.0555 C4H6N3+ 1 96.0556 -0.84
  97.0396 C4H5N2O+ 1 97.0396 -0.26
  108.0557 C5H6N3+ 1 108.0556 1
  110.0713 C5H8N3+ 1 110.0713 -0.16
  111.0791 C5H9N3+ 1 111.0791 -0.25
  113.0167 C4H5N2S+ 1 113.0168 -0.45
  119.9668 C3H3ClNS+ 2 119.9669 -1
  126.0118 C4H4N3S+ 1 126.012 -1.85
  131.9669 C4H3ClNS+ 1 131.9669 -0.21
  132.9747 C4H4ClNS+ 1 132.9747 -0.2
  142.0434 C5H8N3S+ 1 142.0433 0.2
  146.9779 C4H4ClN2S+ 1 146.9778 0.21
  147.986 C4H5ClN2S+ 1 147.9856 2.3
  153.0231 C5H5N4S+ 1 153.0229 0.73
  167.0385 C6H7N4S+ 1 167.0386 -0.56
  169.054 C6H9N4S+ 1 169.0542 -1.33
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  54.0338 1282374.6 74
  55.0416 217688.6 12
  57.0447 1585133.9 91
  58.995 226044.9 13
  69.0447 891109.8 51
  70.995 5972421.5 344
  81.0448 222692.4 12
  83.0603 510478 29
  86.0059 2894371.8 167
  87.9948 545401.6 31
  96.0555 1206756.1 69
  97.0396 220491.5 12
  108.0557 332928.3 19
  110.0713 9166859 529
  111.0791 6091932.5 351
  113.0167 14252714 823
  119.9668 796954.6 46
  126.0118 408160.1 23
  131.9669 17295908 999
  132.9747 1013688.8 58
  142.0434 678755.4 39
  146.9779 989431.6 57
  147.986 190774.5 11
  153.0231 513453.1 29
  167.0385 326121.3 18
  169.054 1651303.1 95
//
