ACCESSION: MSBNK-Eawag-EQ00293304
RECORD_TITLE: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-03e9-0900000000-deb44695158b71f6190e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 0.15
  57.0447 C2H5N2+ 1 57.0447 -0.27
  69.0447 C3H5N2+ 1 69.0447 -0.63
  70.995 C3H3S+ 1 70.995 -0.66
  86.0059 C3H4NS+ 1 86.0059 -0.24
  96.0555 C4H6N3+ 1 96.0556 -1.4
  110.0713 C5H8N3+ 1 110.0713 -0.09
  111.0791 C5H9N3+ 1 111.0791 -0.32
  113.0167 C4H5N2S+ 1 113.0168 -0.59
  119.9671 C3H3ClNS+ 1 119.9669 1.48
  125.0823 C5H9N4+ 1 125.0822 0.88
  127.0197 C4H5N3S+ 1 127.0199 -1.34
  131.9669 C4H3ClNS+ 1 131.9669 -0.33
  132.9746 C4H4ClNS+ 1 132.9747 -0.77
  142.0433 C5H8N3S+ 1 142.0433 -0.33
  146.9777 C4H4ClN2S+ 1 146.9778 -0.62
  147.9856 C4H5ClN2S+ 1 147.9856 -0.18
  153.0228 C5H5N4S+ 1 153.0229 -0.67
  167.0384 C6H7N4S+ 1 167.0386 -0.92
  168.0463 C6H8N4S+ 1 168.0464 -0.9
  169.0541 C6H9N4S+ 1 169.0542 -0.61
  174.9728 C5H4ClN2OS+ 1 174.9727 0.33
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  54.0338 705346 25
  57.0447 1167958.1 41
  69.0447 379962.7 13
  70.995 3204705.8 114
  86.0059 1790194 63
  96.0555 342874.9 12
  110.0713 11821734 422
  111.0791 6511987.5 232
  113.0167 17136556 612
  119.9671 585140.4 20
  125.0823 285920.2 10
  127.0197 348283 12
  131.9669 27962010 999
  132.9746 486996.9 17
  142.0433 1314049.5 46
  146.9777 1497882.2 53
  147.9856 824049.6 29
  153.0228 682189.4 24
  167.0384 650243.8 23
  168.0463 733323.9 26
  169.0541 8203763.5 293
  174.9728 845831.7 30
//
