ACCESSION: MSBNK-Eawag-EQ00293306
RECORD_TITLE: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-03di-6900000000-78e2ebb3b3c03bc00d04
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 0.29
  55.0416 C3H5N+ 1 55.0417 -0.94
  56.0495 C3H6N+ 1 56.0495 -0.15
  57.0447 C2H5N2+ 1 57.0447 -0.2
  57.9871 C2H2S+ 1 57.9872 -0.94
  58.995 C2H3S+ 1 58.995 -0.67
  59.9902 CH2NS+ 1 59.9902 -1.57
  61.9792 CHClN+ 1 61.9792 -0.85
  63.9947 CH3ClN+ 1 63.9949 -2.21
  68.0369 C3H4N2+ 1 68.0369 -0.71
  68.0493 C4H6N+ 1 68.0495 -1.87
  69.0447 C3H5N2+ 1 69.0447 -0.29
  69.0573 C4H7N+ 1 69.0573 -0.33
  70.995 C3H3S+ 1 70.995 -0.55
  71.9902 C2H2NS+ 1 71.9902 -0.65
  78.9402 CClS+ 1 78.9404 -2.72
  81.0448 C4H5N2+ 1 81.0447 0.54
  82.0525 C4H6N2+ 1 82.0525 -0.27
  83.0604 C4H7N2+ 1 83.0604 0.42
  83.9903 C3H2NS+ 1 83.9902 0.78
  86.0058 C3H4NS+ 1 86.0059 -0.59
  96.0556 C4H6N3+ 1 96.0556 -0.29
  97.0397 C4H5N2O+ 2 97.0396 0.14
  98.0058 C4H4NS+ 1 98.0059 -0.49
  98.0712 C4H8N3+ 1 98.0713 -0.96
  99.0012 C3H3N2S+ 1 99.0011 0.13
  101.0167 C3H5N2S+ 1 101.0168 -1.13
  108.0559 C5H6N3+ 1 108.0556 2.56
  110.0713 C5H8N3+ 1 110.0713 -0.02
  111.0791 C5H9N3+ 1 111.0791 -0.18
  113.0167 C4H5N2S+ 1 113.0168 -0.59
  119.967 C3H3ClNS+ 2 119.9669 0.52
  126.0119 C4H4N3S+ 1 126.012 -1.37
  131.9669 C4H3ClNS+ 1 131.9669 -0.33
  132.9746 C4H4ClNS+ 1 132.9747 -1.34
  142.0432 C5H8N3S+ 1 142.0433 -1.09
  146.9777 C4H4ClN2S+ 1 146.9778 -0.62
  153.0231 C5H5N4S+ 1 153.0229 1.02
  169.0543 C6H9N4S+ 1 169.0542 0.2
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  54.0338 2090336.2 205
  55.0416 525526.1 51
  56.0495 310901.1 30
  57.0447 2456764 242
  57.9871 144110.8 14
  58.995 682651.2 67
  59.9902 343341.7 33
  61.9792 253162.8 24
  63.9947 128621.4 12
  68.0369 276031 27
  68.0493 180363.1 17
  69.0447 1615820.6 159
  69.0573 201027.7 19
  70.995 7037937.5 693
  71.9902 210921.3 20
  78.9402 510699.5 50
  81.0448 368968.9 36
  82.0525 355912.9 35
  83.0604 924456.1 91
  83.9903 173945.8 17
  86.0058 4914114 484
  96.0556 2805973 276
  97.0397 314733 31
  98.0058 284291.2 28
  98.0712 295144.9 29
  99.0012 333638.1 32
  101.0167 172259.2 16
  108.0559 364189.7 35
  110.0713 6903625 680
  111.0791 5303160 522
  113.0167 9937950 978
  119.967 849812.4 83
  126.0119 425314.9 41
  131.9669 10141198 999
  132.9746 857266.1 84
  142.0432 326248.1 32
  146.9777 595362.6 58
  153.0231 324361.2 31
  169.0543 179266.3 17
//
