ACCESSION: MSBNK-Eawag-EQ00293308
RECORD_TITLE: (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0pb9-9000000000-8795b5da6a890b522f6e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 0.54
54.0338 C3H4N+ 1 54.0338 -0.13
55.029 C2H3N2+ 1 55.0291 -2.14
55.0416 C3H5N+ 1 55.0417 -0.32
56.0494 C3H6N+ 1 56.0495 -0.56
56.9794 C2HS+ 1 56.9793 1.34
57.0447 C2H5N2+ 1 57.0447 -0.2
57.9871 C2H2S+ 1 57.9872 -1.47
58.995 C2H3S+ 1 58.995 -0.67
59.9664 COS+ 1 59.9664 -0.4
59.9902 CH2NS+ 1 59.9902 -0.17
61.9791 CHClN+ 1 61.9792 -1.03
67.029 C3H3N2+ 1 67.0291 -1.71
68.0368 C3H4N2+ 1 68.0369 -1.27
68.0493 C4H6N+ 1 68.0495 -2.43
68.9793 C3HS+ 1 68.9793 -0.19
69.0447 C3H5N2+ 1 69.0447 -0.51
70.995 C3H3S+ 1 70.995 -0.23
71.9902 C2H2NS+ 1 71.9902 -0.44
78.9403 CClS+ 1 78.9404 -1.56
81.0446 C4H5N2+ 1 81.0447 -1.9
83.0475 C3H5N3+ 1 83.0478 -3.77
83.0605 C4H7N2+ 1 83.0604 1.43
83.9902 C3H2NS+ 1 83.9902 -0.13
86.0058 C3H4NS+ 1 86.0059 -0.68
87.995 C3H3ClN+ 1 87.9949 1.88
96.0556 C4H6N3+ 1 96.0556 -0.29
97.0395 C4H5N2O+ 1 97.0396 -1.59
98.006 C4H4NS+ 1 98.0059 1.22
108.0555 C5H6N3+ 1 108.0556 -1.4
110.0713 C5H8N3+ 1 110.0713 0.19
113.0166 C4H5N2S+ 1 113.0168 -1.4
119.9666 C3H3ClNS+ 2 119.9669 -2.66
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
52.0182 428697.5 136
54.0338 3128897.8 999
55.029 227303.8 72
55.0416 532420.4 169
56.0494 208467.3 66
56.9794 371234.1 118
57.0447 2490190 795
57.9871 537366.7 171
58.995 1492422.5 476
59.9664 476593 152
59.9902 1142248.2 364
61.9791 756337.8 241
67.029 221978.2 70
68.0368 361529.7 115
68.0493 71668.3 22
68.9793 395623.4 126
69.0447 1041797.2 332
70.995 1825621.2 582
71.9902 340102 108
78.9403 1080793.9 345
81.0446 198300 63
83.0475 124454.9 39
83.0605 347963.6 111
83.9902 914212.8 291
86.0058 2555985.5 816
87.995 225909 72
96.0556 1590230.1 507
97.0395 282441 90
98.006 437875.2 139
108.0555 153743 49
110.0713 884446.4 282
113.0166 274763 87
119.9666 155650.3 49
//
