ACCESSION: MSBNK-Eawag_Additional_Specs-ET310306
RECORD_TITLE: SMZ-PtO; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0ab9-2900000000-96bcef8620b2eb8c3056
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.56
52.0181 C3H2N+ 1 52.0182 -0.72
53.0134 C2HN2+ 1 53.0134 0.08
53.0386 C4H5+ 1 53.0386 0.34
53.9974 C2NO+ 1 53.9974 -0.93
54.0338 C3H4N+ 1 54.0338 -0.23
55.0178 C3H3O+ 1 55.0178 -0.43
65.0386 C5H5+ 1 65.0386 0.15
66.0337 C4H4N+ 1 66.0338 -1.46
67.029 C3H3N2+ 1 67.0291 -0.87
68.013 C3H2NO+ 1 68.0131 -1.26
72.0442 C3H6NO+ 1 72.0444 -1.99
77.0135 C4HN2+ 1 77.0134 1.02
77.0386 C6H5+ 1 77.0386 -0.14
78.0214 C4H2N2+ 1 78.0212 2.43
78.0339 C5H4N+ 1 78.0338 0.93
78.0463 C6H6+ 1 78.0464 -1.06
79.0291 C4H3N2+ 1 79.0291 0.08
79.0542 C6H7+ 1 79.0542 0.1
80.0368 C4H4N2+ 1 80.0369 -1.03
80.0494 C5H6N+ 1 80.0495 -0.68
81.0209 C4H3NO+ 1 81.0209 0.13
81.0446 C4H5N2+ 1 81.0447 -0.98
89.0385 C7H5+ 1 89.0386 -1.09
91.054 C7H7+ 1 91.0542 -2.31
92.0495 C6H6N+ 1 92.0495 0.01
93.0084 C4HN2O+ 1 93.0083 0.16
93.0574 C6H7N+ 1 93.0573 0.94
94.0401 C4H4N3+ 1 94.04 1.19
95.0239 C4H3N2O+ 1 95.024 -1.3
96.0319 C4H4N2O+ 1 96.0318 0.82
96.0441 C5H6NO+ 1 96.0444 -2.78
96.0556 C4H6N3+ 1 96.0556 -0.11
97.0395 C4H5N2O+ 1 97.0396 -0.95
97.0634 C4H7N3+ 1 97.0634 -0.54
99.0553 C4H7N2O+ 1 99.0553 -0.02
104.0496 C7H6N+ 1 104.0495 0.77
105.0322 C5H3N3+ 1 105.0321 0.41
105.0446 C6H5N2+ 1 105.0447 -0.78
106.04 C5H4N3+ 1 106.04 0.07
106.0651 C7H8N+ 1 106.0651 -0.48
107.0478 C5H5N3+ 1 107.0478 -0.04
108.0444 C6H6NO+ 1 108.0444 -0.14
108.0556 C5H6N3+ 1 108.0556 -0.09
110.0599 C6H8NO+ 1 110.06 -1.7
114.034 C8H4N+ 2 114.0338 1.8
116.0495 C8H6N+ 1 116.0495 0.07
117.0576 C8H7N+ 2 117.0573 2.51
118.0652 C8H8N+ 1 118.0651 0.84
119.0606 C7H7N2+ 2 119.0604 2.05
120.0189 C5H2N3O+ 1 120.0192 -2.55
120.0447 C7H6NO+ 2 120.0444 2.68
121.0399 C6H5N2O+ 2 121.0396 2.08
121.0514 C5H5N4+ 1 121.0509 4.13
122.0349 C5H4N3O+ 1 122.0349 0.24
123.0429 C5H5N3O+ 1 123.0427 1.19
124.0506 C5H6N3O+ 1 124.0505 0.41
125.0585 C5H7N3O+ 1 125.0584 1.04
127.0421 C3H11O3S+ 2 127.0423 -1.55
128.0494 C9H6N+ 2 128.0495 -0.53
129.0447 C8H5N2+ 2 129.0447 -0.47
129.0569 C9H7N+ 2 129.0573 -2.86
130.04 C7H4N3+ 1 130.04 0.05
130.0526 C8H6N2+ 1 130.0525 0.03
130.0659 C3H14O3S+ 1 130.0658 0.44
131.0486 CH11N2O3S+ 2 131.0485 1.09
131.0602 C8H7N2+ 2 131.0604 -1.46
132.0439 C8H6NO+ 2 132.0444 -3.57
134.0601 C8H8NO+ 2 134.06 0.3
135.043 C6H5N3O+ 2 135.0427 2.29
135.0523 C4H9NO4+ 1 135.0526 -2.41
138.0297 C5H4N3O2+ 1 138.0298 -0.93
138.0665 C6H8N3O+ 2 138.0662 2.32
139.0378 C5H5N3O2+ 1 139.0376 1.08
141.0348 C5H7N3S+ 1 141.0355 -4.85
141.0448 C9H5N2+ 2 141.0447 0.42
142.0523 C9H6N2+ 2 142.0525 -1.91
143.0605 C9H7N2+ 2 143.0604 0.69
144.0444 C9H6NO+ 3 144.0444 0.12
144.0556 C8H6N3+ 2 144.0556 -0.33
145.0762 C9H9N2+ 2 145.076 1.16
146.0599 C9H8NO+ 2 146.06 -1.28
146.0714 C8H8N3+ 2 146.0713 0.89
147.0553 C8H7N2O+ 3 147.0553 -0.19
147.0792 C8H9N3+ 2 147.0791 0.61
151.0377 C6H5N3O2+ 2 151.0376 0.73
153.043 H7N7OS+ 1 153.0427 1.61
153.0537 H13N2O5S+ 2 153.054 -1.54
154.0401 C9H4N3+ 3 154.04 0.68
155.0479 C9H5N3+ 3 155.0478 0.51
155.0603 C10H7N2+ 3 155.0604 -0.39
156.0556 C9H6N3+ 3 156.0556 -0.24
156.0684 C10H8N2+ 2 156.0682 1.6
158.0716 C9H8N3+ 2 158.0713 1.75
159.0552 C3H13NO4S+ 3 159.056 -4.84
159.0785 C9H9N3+ 2 159.0791 -3.61
161.071 C9H9N2O+ 3 161.0709 0.12
166.0397 C10H4N3+ 2 166.04 -1.59
167.0477 C10H5N3+ 3 167.0478 -0.55
168.0557 C10H6N3+ 3 168.0556 0.47
169.0507 C9H5N4+ 3 169.0509 -0.85
169.0638 C10H7N3+ 2 169.0634 2.02
170.0714 C10H8N3+ 3 170.0713 0.68
171.054 C2H11N4O3S+ 3 171.0546 -3.94
171.0678 C11H9NO+ 3 171.0679 -0.36
173.0707 C10H9N2O+ 2 173.0709 -1.19
174.0667 C3H14N2O4S+ 3 174.0669 -1.17
177.041 C7H5N4O2+ 2 177.0407 1.49
178.0486 C7H6N4O2+ 2 178.0485 0.56
179.0328 C7H5N3O3+ 1 179.0325 1.29
180.056 C5H12N2O3S+ 2 180.0563 -1.84
181.0647 C5H13N2O3S+ 2 181.0641 3
182.0585 C2H10N6O2S+ 3 182.058 2.76
186.0664 C10H8N3O+ 3 186.0662 1.37
187.0615 C9H7N4O+ 3 187.0614 0.09
195.0509 C7H7N4O3+ 1 195.0513 -1.63
195.0669 C5H13N3O3S+ 2 195.0672 -1.79
196.0505 C3H10N5O3S+ 3 196.0499 2.94
197.0447 C2H9N6O3S+ 3 197.0451 -2
197.0823 C11H9N4+ 3 197.0822 0.84
198.0659 C11H8N3O+ 2 198.0662 -1.66
210.0539 C11H6N4O+ 3 210.0536 1.19
210.0777 C11H8N5+ 3 210.0774 1.31
211.0618 C11H7N4O+ 4 211.0614 1.56
213.0772 C11H9N4O+ 3 213.0771 0.51
214.0629 C5H14N2O5S+ 3 214.0618 4.95
223.0617 C12H7N4O+ 4 223.0614 1.03
224.069 C4H12N6O3S+ 5 224.0686 1.63
225.0771 C6H15N3O4S+ 3 225.0778 -2.9
240.0644 C12H8N4O2+ 4 240.0642 1.07
PK$NUM_PEAK: 130
PK$PEAK: m/z int. rel.int.
51.0229 3299.3 3
52.0181 32283.5 29
53.0134 11564.9 10
53.0386 17703.8 16
53.9974 4456.3 4
54.0338 14142.2 13
55.0178 3571.7 3
65.0386 44688.6 41
66.0337 8564.4 7
67.029 5202.2 4
68.013 3861.6 3
72.0442 2363 2
77.0135 2802.1 2
77.0386 11807.2 10
78.0214 3378.1 3
78.0339 2963.2 2
78.0463 4274.8 3
79.0291 597444.7 553
79.0542 56235 52
80.0368 41975.9 38
80.0494 62046.9 57
81.0209 3015.1 2
81.0446 4165.9 3
89.0385 18364.6 17
91.054 18083 16
92.0495 45378.2 42
93.0084 8823.9 8
93.0574 32732.8 30
94.0401 51130.7 47
95.0239 8405.9 7
96.0319 14303.9 13
96.0441 3235 2
96.0556 22051.4 20
97.0395 23182.6 21
97.0634 14925.9 13
99.0553 5003.9 4
104.0496 24692.4 22
105.0322 17786.2 16
105.0446 33163.7 30
106.04 1078378.6 999
106.0651 358230.5 331
107.0478 252491.6 233
108.0444 118108.9 109
108.0556 85987.4 79
110.0599 5221.4 4
114.034 10317.1 9
116.0495 93053.5 86
117.0576 9813.8 9
118.0652 9678.9 8
119.0606 15304.9 14
120.0189 2513.4 2
120.0447 4494.5 4
121.0399 3209.7 2
121.0514 3734.2 3
122.0349 56607.7 52
123.0429 4046.5 3
124.0506 975293.1 903
125.0585 39363.5 36
127.0421 3023.8 2
128.0494 63450.1 58
129.0447 29723.5 27
129.0569 5132.1 4
130.04 9564.8 8
130.0526 3232.5 2
130.0659 2757.2 2
131.0486 2475 2
131.0602 11031.7 10
132.0439 5156.9 4
134.0601 31417.6 29
135.043 22366.2 20
135.0523 3095.7 2
138.0297 10418.2 9
138.0665 26032.2 24
139.0378 36114.5 33
141.0348 4081.2 3
141.0448 56118.4 51
142.0523 19900.2 18
143.0605 141804.2 131
144.0444 9062.5 8
144.0556 14163.9 13
145.0762 10615.8 9
146.0599 15989.9 14
146.0714 34259 31
147.0553 9280.8 8
147.0792 3484.1 3
151.0377 20211.8 18
153.043 34954.5 32
153.0537 22634.2 20
154.0401 9666.2 8
155.0479 8087 7
155.0603 95682.5 88
156.0556 21526.4 19
156.0684 19198.1 17
158.0716 5209.1 4
159.0552 31487.7 29
159.0785 4599.8 4
161.071 9783.2 9
166.0397 4121.7 3
167.0477 17255.1 15
168.0557 153052 141
169.0507 13139.2 12
169.0638 18470.6 17
170.0714 131711.6 122
171.054 37251.9 34
171.0678 24457.4 22
173.0707 3073.3 2
174.0667 9539.8 8
177.041 24889.8 23
178.0486 264414.4 244
179.0328 36737.2 34
180.056 23274.3 21
181.0647 3043.9 2
182.0585 5515.9 5
186.0664 10439.2 9
187.0615 11330.4 10
195.0509 16140.1 14
195.0669 34725.8 32
196.0505 13553.7 12
197.0447 9182.7 8
197.0823 19426.5 17
198.0659 9632.5 8
210.0539 9783.4 9
210.0777 9183.8 8
211.0618 4785.2 4
213.0772 9712.4 8
214.0629 2527.2 2
223.0617 3660.9 3
224.069 2944.5 2
225.0771 2813.3 2
240.0644 2733.2 2
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