ACCESSION: MSBNK-Eawag_Additional_Specs-ET310309
RECORD_TITLE: SMZ-PtO; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+
DATE: 2016.12.08
AUTHORS: Michael Stravs, Francesco Pomati, Juliane Hollender
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Michael Stravs @ Eawag
COMMENT: CONFIDENCE Probable structure via diagnostic evidence, tentative identification (Level 2b)
COMMENT: ALGAE_TP_ID 3103
CH$NAME: SMZ-PtO
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H15N7O5S
CH$EXACT_MASS: 429.0855
CH$SMILES: CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(O)=N4)=O)=C4N=C3)C=C2)=O)=NO1
CH$IUPAC: InChI=1S/C17H15N7O5S/c1-9-6-13(23-29-9)24-30(27,28)12-4-2-10(3-5-12)18-7-11-8-19-15-14(20-11)16(25)22-17(26)21-15/h2-6,8,18H,7H2,1H3,(H,23,24)(H2,19,21,22,25,26)
CH$LINK: INCHIKEY
ZTEDFROSGMEYCI-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:133052790
AC$INSTRUMENT: Q-Exactive + Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 87/13 at 0 min, 87/13 at 5 min, 5/95 at 20 min, 5/95 at 29 min, 87/13 at 29.5 min, 87/13 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.782 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 164.9847
MS$FOCUSED_ION: PRECURSOR_M/Z 430.0928
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.11
PK$SPLASH: splash10-0udi-9100000000-0666d59db14aa4aeb6d4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.17
51.0229 C4H3+ 1 51.0229 0.42
52.0182 C3H2N+ 1 52.0182 0.16
53.0021 C3HO+ 1 53.0022 -2.03
53.0134 C2HN2+ 1 53.0134 -0.07
53.0261 C3H3N+ 1 53.026 1.25
53.0386 C4H5+ 1 53.0386 0.91
53.9973 C2NO+ 1 53.9974 -3.4
54.0338 C3H4N+ 1 54.0338 0.34
55.0179 C3H3O+ 1 55.0178 0.68
55.0289 C2H3N2+ 1 55.0291 -3.67
61.0072 C5H+ 1 61.0073 -0.95
62.0151 C5H2+ 1 62.0151 -0.46
63.0229 C5H3+ 1 63.0229 0.06
64.018 C4H2N+ 1 64.0182 -2.17
65.0019 C4HO+ 1 65.0022 -4.07
65.0386 C5H5+ 1 65.0386 0.74
66.0212 C3H2N2+ 1 66.0212 -0.5
66.0338 C4H4N+ 1 66.0338 -0.19
66.0463 C5H6+ 1 66.0464 -1.27
67.0289 C3H3N2+ 1 67.0291 -2.69
69.0082 C2HN2O+ 1 69.0083 -2.48
69.992 C2NO2+ 1 69.9924 -4.37
70.0286 C3H4NO+ 1 70.0287 -1.98
74.0151 C6H2+ 1 74.0151 -0.67
75.0102 C5HN+ 1 75.0104 -2.06
75.0229 C6H3+ 1 75.0229 -0.27
76.0181 C5H2N+ 1 76.0182 -1.16
76.0306 C6H4+ 1 76.0308 -1.8
77.0135 C4HN2+ 1 77.0134 1.51
77.026 C5H3N+ 1 77.026 -0.4
77.0386 C6H5+ 1 77.0386 0.45
78.0211 C4H2N2+ 1 78.0212 -2.46
78.0336 C5H4N+ 1 78.0338 -3.08
78.0463 C6H6+ 1 78.0464 -0.87
79.0291 C4H3N2+ 1 79.0291 0.08
80.0368 C4H4N2+ 1 80.0369 -1.22
80.0495 C5H6N+ 1 80.0495 0.18
87.0104 C6HN+ 1 87.0104 0.26
87.0229 C7H3+ 1 87.0229 -0.73
88.0183 C6H2N+ 1 88.0182 0.85
88.0306 C7H4+ 1 88.0308 -1.96
89.0386 C7H5+ 1 89.0386 0.03
90.0338 C6H4N+ 1 90.0338 -0.63
90.0462 C7H6+ 1 90.0464 -2.18
91.0416 C6H5N+ 1 91.0417 -0.44
91.0544 C7H7+ 1 91.0542 2.21
92.0494 C6H6N+ 1 92.0495 -0.99
95.0492 C6H7O+ 1 95.0491 0.25
96.0319 C4H4N2O+ 1 96.0318 0.66
96.0441 C5H6NO+ 1 96.0444 -2.94
97.0396 C4H5N2O+ 1 97.0396 -0.09
98.0154 C8H2+ 1 98.0151 2.66
99.0228 C8H3+ 1 99.0229 -1.34
100.0183 C7H2N+ 1 100.0182 1.49
101.0257 C7H3N+ 1 101.026 -2.56
102.0337 C7H4N+ 1 102.0338 -1.08
102.0461 C8H6+ 2 102.0464 -2.67
104.0496 C7H6N+ 1 104.0495 1.43
105.0447 C6H5N2+ 1 105.0447 0.16
106.0402 C5H4N3+ 1 106.04 2.3
114.0339 C8H4N+ 1 114.0338 0.33
115.0416 C8H5N+ 1 115.0417 -0.23
116.0493 C8H6N+ 2 116.0495 -1.64
118.0533 CH12NO3S+ 1 118.0532 0.51
127.042 C9H5N+ 2 127.0417 2.63
128.0496 C9H6N+ 2 128.0495 1.14
129.0445 C8H5N2+ 2 129.0447 -1.54
130.0395 C7H4N3+ 1 130.04 -3.59
140.0359 CH8N4O2S+ 1 140.0362 -2.79
142.0522 C9H6N2+ 2 142.0525 -2.34
143.0599 C9H7N2+ 2 143.0604 -3.26
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
50.0151 59228.6 147
51.0229 116100.8 289
52.0182 400365.2 999
53.0021 3943 9
53.0134 30981.3 77
53.0261 46067.4 114
53.0386 40148.2 100
53.9973 9308 23
54.0338 31743.8 79
55.0179 3879.3 9
55.0289 3973.6 9
61.0072 3465.4 8
62.0151 15147.8 37
63.0229 64443.1 160
64.018 15893.4 39
65.0019 2857 7
65.0386 43796.4 109
66.0212 4222 10
66.0338 1973.3 4
66.0463 7700.8 19
67.0289 3485.6 8
69.0082 8903 22
69.992 2433.7 6
70.0286 9910.2 24
74.0151 22036.5 54
75.0102 12394.9 30
75.0229 58453.1 145
76.0181 24150.3 60
76.0306 9393.1 23
77.0135 25238.8 62
77.026 2215.1 5
77.0386 31668 79
78.0211 3679.6 9
78.0336 10064.7 25
78.0463 9681.9 24
79.0291 181278.3 452
80.0368 4589.1 11
80.0495 24713.5 61
87.0104 2077.4 5
87.0229 3234.4 8
88.0183 24743.5 61
88.0306 4845.9 12
89.0386 100856.3 251
90.0338 4231.8 10
90.0462 2297.8 5
91.0416 3799 9
91.0544 2320.7 5
92.0494 2325.4 5
95.0492 58842.6 146
96.0319 2527.1 6
96.0441 2613.5 6
97.0396 4769.9 11
98.0154 2251 5
99.0228 3006.9 7
100.0183 15995.6 39
101.0257 2934.6 7
102.0337 8400.2 20
102.0461 3064.7 7
104.0496 2107.1 5
105.0447 34084.7 85
106.0402 14525.8 36
114.0339 44109.9 110
115.0416 13294.1 33
116.0493 11773.7 29
118.0533 1947.7 4
127.042 2818.2 7
128.0496 4586.7 11
129.0445 3008.7 7
130.0395 8320.3 20
140.0359 2111.6 5
142.0522 8372.6 20
143.0599 2043.1 5
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