ACCESSION: MSBNK-Eawag_Additional_Specs-ET310305
RECORD_TITLE: SMZ-PtO; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0ab9-0900000000-1a6d7160b330c3c5646c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 1.34
53.0134 C2HN2+ 1 53.0134 -0.57
53.0385 C4H5+ 1 53.0386 -1.46
54.0339 C3H4N+ 1 54.0338 0.55
55.0178 C3H3O+ 1 55.0178 -0.64
65.0386 C5H5+ 1 65.0386 0.62
68.0496 C4H6N+ 1 68.0495 2.55
70.065 C4H8N+ 1 70.0651 -1.54
77.0386 C6H5+ 1 77.0386 0.16
78.0464 C6H6+ 1 78.0464 -0.18
79.0291 C4H3N2+ 1 79.0291 0.17
79.0542 C6H7+ 1 79.0542 -0.57
80.037 C4H4N2+ 1 80.0369 1.55
80.0495 C5H6N+ 1 80.0495 0.56
81.0446 C4H5N2+ 1 81.0447 -1.82
87.0443 C4H7O2+ 1 87.0441 2.99
88.0759 C4H10NO+ 1 88.0757 2.27
89.0386 C7H5+ 1 89.0386 0.2
91.0542 C7H7+ 1 91.0542 -0.3
92.0494 C6H6N+ 1 92.0495 -0.57
93.0084 C4HN2O+ 1 93.0083 0.73
93.0573 C6H7N+ 1 93.0573 0.28
94.0398 C4H4N3+ 1 94.04 -1.98
96.0556 C4H6N3+ 1 96.0556 0.21
97.0397 C4H5N2O+ 1 97.0396 0.86
99.0552 C4H7N2O+ 1 99.0553 -0.4
104.0495 C7H6N+ 1 104.0495 0.47
105.0323 C5H3N3+ 1 105.0321 0.99
105.0448 C6H5N2+ 1 105.0447 1.18
106.04 C5H4N3+ 1 106.04 0.43
106.0651 C7H8N+ 1 106.0651 -0.05
107.0478 C5H5N3+ 1 107.0478 0.38
108.0444 C6H6NO+ 1 108.0444 0.08
108.0556 C5H6N3+ 1 108.0556 0.12
110.0599 C6H8NO+ 1 110.06 -0.94
116.0496 C8H6N+ 1 116.0495 0.73
117.0578 C8H7N+ 2 117.0573 4.08
118.0648 C8H8N+ 2 118.0651 -2.84
119.0605 C7H7N2+ 2 119.0604 0.83
120.0189 C5H2N3O+ 1 120.0192 -2.42
121.0507 C5H5N4+ 1 121.0509 -1.35
122.0348 C5H4N3O+ 1 122.0349 -0.7
124.0506 C5H6N3O+ 1 124.0505 0.71
125.0583 C5H7N3O+ 1 125.0584 -0.36
128.0494 C9H6N+ 2 128.0495 -0.53
129.0448 C8H5N2+ 2 129.0447 0.71
131.048 CH11N2O3S+ 2 131.0485 -4.03
131.0599 C8H7N2+ 2 131.0604 -3.56
132.0443 C8H6NO+ 2 132.0444 -0.68
134.0603 C8H8NO+ 2 134.06 1.89
135.0425 C6H5N3O+ 1 135.0427 -1.33
138.0296 C5H4N3O2+ 1 138.0298 -1.15
138.0662 C6H8N3O+ 2 138.0662 0.44
139.0378 C5H5N3O2+ 1 139.0376 1.19
141.0447 C9H5N2+ 3 141.0447 0.1
142.053 C9H6N2+ 2 142.0525 3.03
143.0605 C9H7N2+ 2 143.0604 0.9
144.0447 C9H6NO+ 2 144.0444 2.02
144.0557 C8H6N3+ 2 144.0556 0.52
144.0683 C9H8N2+ 2 144.0682 0.92
145.0763 C9H9N2+ 2 145.076 1.68
146.0604 C9H8NO+ 2 146.06 2.48
146.0713 C8H8N3+ 3 146.0713 0.05
147.0795 C8H9N3+ 2 147.0791 2.99
151.0379 C6H5N3O2+ 2 151.0376 1.84
153.0427 H7N7OS+ 2 153.0427 -0.09
153.0559 CH9N6OS+ 2 153.0553 3.78
155.0604 C10H7N2+ 3 155.0604 0.1
156.0558 C9H6N3+ 2 156.0556 1.32
156.0686 C4H14NO3S+ 2 156.0689 -1.95
157.064 C3H13N2O3S+ 2 157.0641 -1.11
158.0713 C9H8N3+ 3 158.0713 0.11
159.0434 C2H11N2O4S+ 3 159.0434 -0.03
159.0554 C3H13NO4S+ 3 159.056 -3.69
159.0792 C9H9N3+ 3 159.0791 0.33
161.0709 C9H9N2O+ 3 161.0709 -0.44
165.0414 H11N3O5S+ 3 165.0414 -0.21
167.0479 C10H5N3+ 3 167.0478 0.45
168.0557 C10H6N3+ 3 168.0556 0.74
169.051 C9H5N4+ 3 169.0509 0.95
169.0637 C10H7N3+ 2 169.0634 1.75
170.0713 C10H8N3+ 3 170.0713 0.41
171.0552 C2H11N4O3S+ 3 171.0546 3.37
171.0672 C3H13N3O3S+ 3 171.0672 -0.12
172.0504 C9H6N3O+ 3 172.0505 -0.76
173.0714 C10H9N2O+ 2 173.0709 2.87
174.0662 C3H14N2O4S+ 3 174.0669 -3.89
177.0408 C7H5N4O2+ 2 177.0407 0.46
178.0486 C7H6N4O2+ 2 178.0485 0.56
179.0325 C7H5N3O3+ 1 179.0325 -0.32
180.0559 C11H6N3+ 3 180.0556 1.32
181.0357 C6H5N4O3+ 1 181.0356 0.66
181.0633 C5H13N2O3S+ 3 181.0641 -4.76
182.0204 C7N7+ 3 182.021 -2.86
182.0588 C2H10N6O2S+ 3 182.058 4.02
182.0719 C5H14N2O3S+ 3 182.072 -0.35
183.0796 C5H15N2O3S+ 3 183.0798 -0.83
186.0665 C10H8N3O+ 2 186.0662 1.61
187.0614 C9H7N4O+ 3 187.0614 -0.4
194.0584 C11H6N4+ 2 194.0587 -1.64
195.0512 C7H7N4O3+ 1 195.0513 -0.22
195.0671 C5H13N3O3S+ 3 195.0672 -0.77
196.0506 C3H10N5O3S+ 3 196.0499 3.79
196.0739 C3H12N6O2S+ 3 196.0737 1.04
197.0457 C2H9N6O3S+ 3 197.0451 2.64
197.0824 C11H9N4+ 3 197.0822 0.92
198.0666 C11H8N3O+ 3 198.0662 2.12
202.048 CH10N6O4S+ 3 202.0479 0.52
209.0672 C8H9N4O3+ 3 209.0669 1.49
210.0532 C3H10N6O3S+ 4 210.053 1.02
211.0621 C5H13N3O4S+ 3 211.0621 -0.19
213.0412 C4H11N3O5S+ 3 213.0414 -0.98
213.0769 C11H9N4O+ 3 213.0771 -0.93
214.061 C5H14N2O5S+ 3 214.0618 -3.68
223.0613 C12H7N4O+ 3 223.0614 -0.41
224.0469 C6H12N2O5S+ 3 224.0461 3.16
224.0694 C4H12N6O3S+ 3 224.0686 3.67
225.0786 C6H15N3O4S+ 3 225.0778 3.67
238.0716 C4H12N7O3S+ 3 238.0717 -0.21
239.058 C6H13N3O5S+ 3 239.057 4.17
240.0639 C12H8N4O2+ 4 240.0642 -1.22
241.0722 C12H9N4O2+ 4 241.072 0.83
242.0561 C12H8N3O3+ 2 242.056 0.42
253.0595 C12H7N5O2+ 3 253.0594 0.27
266.0683 C15H10N2O3+ 3 266.0686 -1
267.0755 C7H15N4O5S+ 4 267.0758 -1.11
268.083 C13H10N5O2+ 4 268.0829 0.28
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
52.0182 5419.3 4
53.0134 4055.9 3
53.0385 4788.3 4
54.0339 9952.7 9
55.0178 2529.3 2
65.0386 22652.5 20
68.0496 2972.9 2
70.065 2630.7 2
77.0386 3020.4 2
78.0464 3216 2
79.0291 195661 178
79.0542 21821.6 19
80.037 10294.6 9
80.0495 28347.8 25
81.0446 4110.8 3
87.0443 2490.8 2
88.0759 3021.7 2
89.0386 2200.2 2
91.0542 3766.4 3
92.0494 37821.4 34
93.0084 3372.8 3
93.0573 32839.7 29
94.0398 19048.7 17
96.0556 21841.2 19
97.0397 47143.4 43
99.0552 20177.2 18
104.0495 30468.5 27
105.0323 2480.3 2
105.0448 13685 12
106.04 1095187.2 999
106.0651 386711.2 352
107.0478 107236 97
108.0444 156783 143
108.0556 327488.2 298
110.0599 5816.8 5
116.0496 38357.4 34
117.0578 3572.6 3
118.0648 3455 3
119.0605 5376.9 4
120.0189 5395.1 4
121.0507 3608.4 3
122.0348 20263.3 18
124.0506 946760.5 863
125.0583 13998.8 12
128.0494 27903 25
129.0448 4464.9 4
131.048 2608 2
131.0599 5076 4
132.0443 4361.9 3
134.0603 19279.6 17
135.0425 16773.6 15
138.0296 9684 8
138.0662 31676.7 28
139.0378 21825 19
141.0447 23358.2 21
142.053 10197 9
143.0605 132015.7 120
144.0447 4005.7 3
144.0557 9068.3 8
144.0683 2650.7 2
145.0763 10664.8 9
146.0604 9719.7 8
146.0713 27818.7 25
147.0795 9314.9 8
151.0379 14585.1 13
153.0427 25048 22
153.0559 20688.5 18
155.0604 113702 103
156.0558 23643.4 21
156.0686 25510.8 23
157.064 5445.8 4
158.0713 4968.2 4
159.0434 4832.9 4
159.0554 16237.6 14
159.0792 15682.9 14
161.0709 11288.1 10
165.0414 2304.4 2
167.0479 2214.8 2
168.0557 213887.5 195
169.051 4120.2 3
169.0637 12596 11
170.0713 229843.4 209
171.0552 55444.5 50
171.0672 24078.3 21
172.0504 4786.6 4
173.0714 5126.5 4
174.0662 13584.1 12
177.0408 185256.8 168
178.0486 581685.9 530
179.0325 38785.2 35
180.0559 44235.8 40
181.0357 5508.1 5
181.0633 9785.1 8
182.0204 2815.7 2
182.0588 9642.6 8
182.0719 9618.2 8
183.0796 2616.7 2
186.0665 28754.8 26
187.0614 12193.4 11
194.0584 3370.4 3
195.0512 145931.3 133
195.0671 65703.6 59
196.0506 34913.5 31
196.0739 4345 3
197.0457 12647.6 11
197.0824 49034.4 44
198.0666 30767.7 28
202.048 4644.5 4
209.0672 8910.5 8
210.0532 9669 8
211.0621 5385.4 4
213.0412 4817 4
213.0769 18696.8 17
214.061 24815.1 22
223.0613 19373.3 17
224.0469 2952.4 2
224.0694 4363.1 3
225.0786 26650 24
238.0716 3285 2
239.058 2858.1 2
240.0639 10075.6 9
241.0722 24186.2 22
242.0561 10769.7 9
253.0595 3826.1 3
266.0683 4205.8 3
267.0755 18716.5 17
268.083 30572 27
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