ACCESSION: MSBNK-Eawag-EQ00293303
RECORD_TITLE: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-02ai-0900000000-c5b63f3259a633bf7ec9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0447 C2H5N2+ 1 57.0447 -0.47
  70.9949 C3H3S+ 1 70.995 -1.52
  86.0058 C3H4NS+ 1 86.0059 -0.86
  110.0713 C5H8N3+ 1 110.0713 -0.09
  111.0791 C5H9N3+ 1 111.0791 -0.04
  113.0167 C4H5N2S+ 1 113.0168 -0.52
  119.9669 C3H3ClNS+ 2 119.9669 0.01
  127.0199 C4H5N3S+ 1 127.0199 0.34
  131.9669 C4H3ClNS+ 1 131.9669 -0.33
  142.0434 C5H8N3S+ 1 142.0433 0.74
  146.9776 C4H4ClN2S+ 1 146.9778 -1.24
  147.9855 C4H5ClN2S+ 1 147.9856 -1
  153.0231 C5H5N4S+ 1 153.0229 1.32
  168.0463 C6H8N4S+ 1 168.0464 -0.54
  169.0541 C6H9N4S+ 1 169.0542 -0.61
  172.9809 C5H4ClN3S+ 1 172.9809 0.18
  174.9725 C5H4ClN2OS+ 1 174.9727 -1.33
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  57.0447 514387.8 15
  70.9949 763472.4 23
  86.0058 915713.5 28
  110.0713 8046139 250
  111.0791 2037915 63
  113.0167 12001716 373
  119.9669 438158.4 13
  127.0199 506909.8 15
  131.9669 32124726 999
  142.0434 743689.4 23
  146.9776 1158188.9 36
  147.9855 1083944.9 33
  153.0231 455467.6 14
  168.0463 3285758.5 102
  169.0541 22097944 687
  172.9809 386402.7 12
  174.9725 1091121.1 33
//
