ACCESSION: MSBNK-Eawag-EQ00293307
RECORD_TITLE: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0ntj-9200000000-a0611c4788d5d96440e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0181 C3H2N+ 1 52.0182 -0.49
  54.0338 C3H4N+ 1 54.0338 -0.2
  55.029 C2H3N2+ 1 55.0291 -0.97
  55.0416 C3H5N+ 1 55.0417 -0.32
  56.0495 C3H6N+ 1 56.0495 -0.36
  57.0447 C2H5N2+ 1 57.0447 -0.13
  57.9871 C2H2S+ 1 57.9872 -0.81
  58.995 C2H3S+ 1 58.995 0.04
  59.9664 COS+ 1 59.9664 -0.71
  59.9903 CH2NS+ 1 59.9902 0.09
  61.9792 CHClN+ 1 61.9792 0.75
  68.0368 C3H4N2+ 1 68.0369 -1.83
  68.0494 C4H6N+ 1 68.0495 -0.41
  68.9793 C3HS+ 1 68.9793 -1.07
  69.0447 C3H5N2+ 1 69.0447 -0.18
  70.995 C3H3S+ 1 70.995 -0.55
  71.9902 C2H2NS+ 1 71.9902 -0.33
  78.9403 CClS+ 1 78.9404 -1.37
  81.0445 C4H5N2+ 1 81.0447 -2.19
  82.0525 C4H6N2+ 1 82.0525 -1.11
  83.0479 C3H5N3+ 1 83.0478 1.19
  83.0604 C4H7N2+ 1 83.0604 -0.04
  83.9903 C3H2NS+ 1 83.9902 1.05
  86.0059 C3H4NS+ 1 86.0059 -0.51
  87.995 C3H3ClN+ 1 87.9949 1.44
  95.9902 C4H2NS+ 1 95.9902 -0.28
  96.0556 C4H6N3+ 1 96.0556 -0.21
  97.0397 C4H5N2O+ 2 97.0396 0.22
  98.0059 C4H4NS+ 1 98.0059 0.52
  99.0011 C3H3N2S+ 1 99.0011 -0.18
  108.0554 C5H6N3+ 1 108.0556 -1.61
  110.0713 C5H8N3+ 1 110.0713 -0.02
  111.079 C5H9N3+ 1 111.0791 -0.59
  113.0168 C4H5N2S+ 1 113.0168 -0.25
  126.0121 C4H4N3S+ 1 126.012 0.15
  131.9669 C4H3ClNS+ 1 131.9669 0.13
  132.9754 C4H4ClNS+ 1 132.9747 4.85
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  52.0181 219929.6 45
  54.0338 3139773.5 650
  55.029 193719.8 40
  55.0416 707381 146
  56.0495 425961.5 88
  57.0447 2434444 504
  57.9871 279901.9 58
  58.995 1245012.5 257
  59.9664 355100.8 73
  59.9903 855441.9 177
  61.9792 581677.4 120
  68.0368 302125.2 62
  68.0494 196008.1 40
  68.9793 291499.3 60
  69.0447 1621023.5 335
  70.995 4309417.5 892
  71.9902 382254.3 79
  78.9403 557468.1 115
  81.0445 346462.3 71
  82.0525 137667.4 28
  83.0479 151157.6 31
  83.0604 704198.8 145
  83.9903 735559.4 152
  86.0059 4820974.5 999
  87.995 502527.1 104
  95.9902 160361.1 33
  96.0556 3098279 642
  97.0397 492691.8 102
  98.0059 486189 100
  99.0011 230513.2 47
  108.0554 272583.1 56
  110.0713 2957802.2 612
  111.079 778462.8 161
  113.0168 1962080.8 406
  126.0121 177697.4 36
  131.9669 1576640.1 326
  132.9754 398030.9 82
//
