ACCESSION: MSBNK-Eawag_Additional_Specs-ET310308
RECORD_TITLE: SMZ-PtO; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0fb9-9200000000-4df462248883176f30c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.14
51.0229 C4H3+ 1 51.0229 -0.03
52.0182 C3H2N+ 1 52.0182 0.31
53.0022 C3HO+ 1 53.0022 -0.45
53.0134 C2HN2+ 1 53.0134 0.44
53.026 C3H3N+ 1 53.026 0.32
53.0386 C4H5+ 1 53.0386 -0.17
53.9974 C2NO+ 1 53.9974 0.06
54.0338 C3H4N+ 1 54.0338 0.13
55.0178 C3H3O+ 1 55.0178 -0.36
55.0291 C2H3N2+ 1 55.0291 0.07
62.015 C5H2+ 1 62.0151 -1.57
63.0229 C5H3+ 1 63.0229 -0.48
64.0181 C4H2N+ 1 64.0182 -0.74
65.0386 C5H5+ 1 65.0386 0.27
66.0212 C3H2N2+ 1 66.0212 -0.73
66.0339 C4H4N+ 1 66.0338 0.51
66.0464 C5H6+ 1 66.0464 0.47
67.0291 C3H3N2+ 1 67.0291 0.04
68.013 C3H2NO+ 1 68.0131 -0.7
69.0083 C2HN2O+ 1 69.0083 -0.49
69.9923 C2NO2+ 1 69.9924 -0.99
70.0287 C3H4NO+ 1 70.0287 -1.21
74.0149 C6H2+ 1 74.0151 -2.83
75.0105 C5HN+ 1 75.0104 1.8
75.0229 C6H3+ 1 75.0229 -0.07
76.0183 C5H2N+ 1 76.0182 1.04
76.0306 C6H4+ 1 76.0308 -2.2
77.0134 C4HN2+ 1 77.0134 0.33
77.0386 C6H5+ 1 77.0386 0.16
78.0213 C4H2N2+ 1 78.0212 1.16
78.0339 C5H4N+ 1 78.0338 0.44
78.0465 C6H6+ 1 78.0464 1.19
79.0291 C4H3N2+ 1 79.0291 0.27
79.0542 C6H7+ 1 79.0542 -0.77
80.0369 C4H4N2+ 1 80.0369 0.12
80.0495 C5H6N+ 1 80.0495 0.56
81.021 C4H3NO+ 1 81.0209 1.07
81.0334 C5H5O+ 1 81.0335 -1.13
87.023 C7H3+ 1 87.0229 1.28
88.0182 C6H2N+ 1 88.0182 0.41
89.0386 C7H5+ 1 89.0386 0.03
90.0341 C6H4N+ 2 90.0338 2.68
91.0417 C6H5N+ 1 91.0417 0.23
91.0543 C7H7+ 1 91.0542 0.45
92.0495 C6H6N+ 1 92.0495 0.01
93.0085 C4HN2O+ 1 93.0083 1.72
93.0575 C6H7N+ 1 93.0573 1.92
95.0491 C6H7O+ 1 95.0491 0.01
96.0318 C4H4N2O+ 1 96.0318 -0.61
96.0443 C5H6NO+ 1 96.0444 -0.56
97.0397 C4H5N2O+ 1 97.0396 0.54
99.0231 C8H3+ 1 99.0229 1.44
100.0181 C7H2N+ 1 100.0182 -0.57
101.0261 C7H3N+ 1 101.026 0.53
101.0387 C8H5+ 1 101.0386 1.56
102.0341 C7H4N+ 2 102.0338 2.81
102.0465 C8H6+ 1 102.0464 1.07
103.0417 C7H5N+ 1 103.0417 0.89
104.0493 C7H6N+ 1 104.0495 -1.43
105.0448 C6H5N2+ 1 105.0447 0.31
106.04 C5H4N3+ 1 106.04 0.36
106.065 C7H8N+ 1 106.0651 -1.13
107.0479 C5H5N3+ 1 107.0478 0.95
108.0449 C6H6NO+ 2 108.0444 4.38
110.0603 C6H8NO+ 2 110.06 2.39
114.0339 C8H4N+ 1 114.0338 0.46
115.0417 C8H5N+ 1 115.0417 0.63
116.0371 C7H4N2+ 2 116.0369 1.87
116.0495 C8H6N+ 1 116.0495 0.27
117.0575 C8H7N+ 2 117.0573 1.53
118.0525 C7H6N2+ 1 118.0525 -0.62
119.0496 C8H7O+ 1 119.0491 3.93
119.0605 C7H7N2+ 2 119.0604 1.41
120.0448 C7H6NO+ 2 120.0444 3.06
124.0504 C5H6N3O+ 1 124.0505 -0.82
126.0342 C3H10O3S+ 2 126.0345 -2.56
127.0417 C9H5N+ 2 127.0417 0.7
128.0369 C8H4N2+ 2 128.0369 -0.15
128.0497 C9H6N+ 2 128.0495 1.5
129.0446 C8H5N2+ 2 129.0447 -1.18
130.04 C7H4N3+ 2 130.04 0.52
131.0614 C2H13NO3S+ 1 131.0611 2.23
132.0448 C8H6NO+ 2 132.0444 2.9
134.0605 C2H14O4S+ 2 134.0607 -1.9
140.0369 C9H4N2+ 2 140.0369 -0.26
141.0449 C9H5N2+ 2 141.0447 1.18
142.0528 C9H6N2+ 2 142.0525 1.52
143.0605 C9H7N2+ 2 143.0604 1.22
144.0451 C3H12O4S+ 2 144.0451 0.09
144.0556 C8H6N3+ 2 144.0556 -0.33
146.0604 C9H8NO+ 2 146.06 2.16
146.0716 C8H8N3+ 2 146.0713 2.14
153.0449 C10H5N2+ 2 153.0447 1.24
154.0402 C9H4N3+ 2 154.04 1.68
155.0604 C10H7N2+ 3 155.0604 0
156.0559 C9H6N3+ 2 156.0556 1.81
158.0472 C9H6N2O+ 2 158.0475 -1.5
168.0562 C4H12N2O3S+ 3 168.0563 -0.74
239.0427 C3H9N7O4S+ 2 239.0431 -1.94
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
50.0151 29128.1 58
51.0229 75822.4 153
52.0182 309872.5 625
53.0022 3467.3 7
53.0134 40430.5 81
53.026 54808.3 110
53.0386 53634.4 108
53.9974 21913.4 44
54.0338 33075 66
55.0178 4718.3 9
55.0291 3351.1 6
62.015 7481.1 15
63.0229 43766.5 88
64.0181 5003.4 10
65.0386 64875.3 131
66.0212 3137.3 6
66.0339 2036.2 4
66.0464 14519.7 29
67.0291 11551.1 23
68.013 4065.4 8
69.0083 8081.1 16
69.9923 3436.8 6
70.0287 3650.7 7
74.0149 7963.4 16
75.0105 2734.3 5
75.0229 51214.9 103
76.0183 14702.3 29
76.0306 14307 28
77.0134 17069.1 34
77.0386 46905.9 94
78.0213 16538.4 33
78.0339 11012.4 22
78.0465 18475.7 37
79.0291 494539.6 999
79.0542 28663 57
80.0369 43643.2 88
80.0495 55878.8 112
81.021 12344.2 24
81.0334 3355.9 6
87.023 4014.2 8
88.0182 13823 27
89.0386 118216.6 238
90.0341 9828.2 19
91.0417 10114 20
91.0543 14467.7 29
92.0495 11851.1 23
93.0085 9457 19
93.0575 9288.9 18
95.0491 102463.1 206
96.0318 17941 36
96.0443 3166.2 6
97.0397 9430.9 19
99.0231 4510.2 9
100.0181 14111.3 28
101.0261 2810.2 5
101.0387 3254.8 6
102.0341 9362.5 18
102.0465 4697.6 9
103.0417 3216.4 6
104.0493 14631.6 29
105.0448 68290.3 137
106.04 70032.4 141
106.065 22070.6 44
107.0479 11012.1 22
108.0449 3585.1 7
110.0603 2320 4
114.0339 75370.3 152
115.0417 18412.3 37
116.0371 2993.6 6
116.0495 48288.3 97
117.0575 8852.6 17
118.0525 4379.8 8
119.0496 2314.3 4
119.0605 2865 5
120.0448 3989.6 8
124.0504 16403 33
126.0342 3181.9 6
127.0417 9485.1 19
128.0369 3367.3 6
128.0497 24712.4 49
129.0446 20363.4 41
130.04 15900.3 32
131.0614 2655.1 5
132.0448 7667 15
134.0605 11091.7 22
140.0369 7965.6 16
141.0449 11786.4 23
142.0528 27159.2 54
143.0605 4642.2 9
144.0451 2203 4
144.0556 3506.9 7
146.0604 2443 4
146.0716 2138.5 4
153.0449 3169.7 6
154.0402 4750.2 9
155.0604 8457.9 17
156.0559 2637.6 5
158.0472 2537.6 5
168.0562 8302.8 16
239.0427 1970.3 3
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