ACCESSION: MSBNK-Eawag_Additional_Specs-ET310304
RECORD_TITLE: SMZ-PtO; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0a6r-0910000000-df8f386c01a7f379f312
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 -0.28
53.0135 C2HN2+ 1 53.0134 0.65
53.0384 C4H5+ 1 53.0386 -3.19
65.0387 C5H5+ 1 65.0386 2.15
77.0385 C6H5+ 1 77.0386 -1.53
79.029 C4H3N2+ 1 79.0291 -0.99
79.0542 C6H7+ 1 79.0542 0.1
80.037 C4H4N2+ 1 80.0369 1.83
80.0495 C5H6N+ 1 80.0495 -0.01
81.0447 C4H5N2+ 1 81.0447 -0.88
88.0755 C4H10NO+ 1 88.0757 -2.41
92.0494 C6H6N+ 1 92.0495 -0.91
93.0574 C6H7N+ 1 93.0573 1.02
94.0401 C4H4N3+ 1 94.04 1.43
95.0487 C6H7O+ 1 95.0491 -4.49
96.0557 C4H6N3+ 1 96.0556 0.92
97.0398 C4H5N2O+ 1 97.0396 1.25
99.0551 C4H7N2O+ 1 99.0553 -1.79
104.0495 C7H6N+ 1 104.0495 0.33
106.04 C5H4N3+ 1 106.04 0.29
106.0651 C7H8N+ 1 106.0651 0.09
107.0481 C5H5N3+ 1 107.0478 2.45
108.0444 C6H6NO+ 1 108.0444 -0.07
108.0556 C5H6N3+ 1 108.0556 0.05
112.051 C4H6N3O+ 1 112.0505 4.44
116.0497 C8H6N+ 2 116.0495 1.85
117.057 C8H7N+ 2 117.0573 -2.7
118.0656 C8H8N+ 2 118.0651 4.4
120.0444 C7H6NO+ 1 120.0444 -0.18
121.0269 C5H3N3O+ 1 121.0271 -1.62
124.0506 C5H6N3O+ 1 124.0505 0.65
128.0495 C9H6N+ 2 128.0495 0.43
131.06 C8H7N2+ 2 131.0604 -2.62
134.0605 C2H14O4S+ 2 134.0607 -1.67
135.0427 C6H5N3O+ 1 135.0427 -0.31
138.0301 C5H4N3O2+ 1 138.0298 2.16
138.0662 C6H8N3O+ 2 138.0662 0.33
141.0451 C3H11NO3S+ 2 141.0454 -2.42
142.0531 C9H6N2+ 2 142.0525 3.99
143.0605 C9H7N2+ 2 143.0604 0.58
144.0443 C9H6NO+ 2 144.0444 -0.41
145.0647 C10H9O+ 2 145.0648 -0.29
145.0761 C9H9N2+ 2 145.076 0.74
146.0707 C8H8N3+ 2 146.0713 -3.6
147.0791 C8H9N3+ 3 147.0791 0.19
153.044 C10H5N2+ 2 153.0447 -4.64
155.0605 C10H7N2+ 3 155.0604 0.5
156.0118 C6H6NO2S+ 1 156.0114 2.87
156.0558 C9H6N3+ 2 156.0556 1.13
156.0685 C10H8N2+ 2 156.0682 2.18
158.0719 C3H14N2O3S+ 3 158.072 -0.5
159.0563 C3H13NO4S+ 1 159.056 1.87
159.0791 C9H9N3+ 3 159.0791 0.14
160.0874 C3H16N2O3S+ 2 160.0876 -1.39
161.002 C12HO+ 2 161.0022 -1.25
161.0711 C9H9N2O+ 2 161.0709 1.26
165.0415 H11N3O5S+ 3 165.0414 0.62
166.0257 C8H6O4+ 1 166.0261 -2.25
166.0489 H12N3O5S+ 2 166.0492 -1.85
166.0612 C7H8N3O2+ 2 166.0611 0.46
168.0557 C10H6N3+ 3 168.0556 0.65
169.0392 C2H9N4O3S+ 2 169.039 1.48
170.0713 C10H8N3+ 3 170.0713 0.32
171.0539 C2H11N4O3S+ 3 171.0546 -4.48
171.0678 C11H9NO+ 3 171.0679 -0.36
172.0507 C9H6N3O+ 3 172.0505 1.02
173.0704 C10H9N2O+ 3 173.0709 -3.31
174.0666 C3H14N2O4S+ 2 174.0669 -1.44
176.0568 C7H6N5O+ 2 176.0567 0.58
177.0408 C7H5N4O2+ 2 177.0407 0.55
178.0486 C7H6N4O2+ 2 178.0485 0.31
179.0327 C7H5N3O3+ 1 179.0325 0.61
180.0558 C11H6N3+ 3 180.0556 1.15
181.0359 C6H5N4O3+ 1 181.0356 1.51
182.0575 C2H10N6O2S+ 2 182.058 -2.77
182.0721 C5H14N2O3S+ 3 182.072 0.65
184.0509 C4H12N2O4S+ 2 184.0512 -1.75
186.0661 C10H8N3O+ 3 186.0662 -0.36
187.062 C9H7N4O+ 3 187.0614 2.78
188.0812 C2H14N5O3S+ 3 188.0812 0.07
192.0515 C7H6N5O2+ 2 192.0516 -0.55
194.0594 C11H6N4+ 3 194.0587 3.63
195.0514 C7H7N4O3+ 1 195.0513 0.49
195.0668 C5H13N3O3S+ 2 195.0672 -1.87
196.0507 C3H10N5O3S+ 3 196.0499 4.1
196.0706 C6H8N6O2+ 2 196.0703 1.19
197.0457 C2H9N6O3S+ 3 197.0451 3.03
197.0822 C11H9N4+ 3 197.0822 0.3
198.0664 C11H8N3O+ 3 198.0662 1.12
202.0487 C9H6N4O2+ 3 202.0485 0.77
207.066 C4H11N6O2S+ 3 207.0659 0.73
208.0486 C9H8N2O4+ 2 208.0479 3.4
209.0673 C8H9N4O3+ 2 209.0669 2
211.0621 C5H13N3O4S+ 3 211.0621 0.02
213.0414 C4H11N3O5S+ 3 213.0414 -0.19
213.0777 C5H15N3O4S+ 3 213.0778 -0.16
214.0612 C5H14N2O5S+ 3 214.0618 -2.61
216.0777 C5H16N2O5S+ 4 216.0774 1.4
222.0777 C12H8N5+ 4 222.0774 1.4
223.0615 C12H7N4O+ 3 223.0614 0.34
224.0456 C6H12N2O5S+ 3 224.0461 -2.57
224.0672 C10H6N7+ 3 224.0679 -3.25
225.077 C6H15N3O4S+ 3 225.0778 -3.24
226.0623 C6H14N2O5S+ 3 226.0618 2.21
227.0557 C3H11N6O4S+ 3 227.0557 -0.06
239.0564 C6H13N3O5S+ 3 239.057 -2.79
239.0791 C11H13NO5+ 3 239.0788 1.02
240.0638 C4H12N6O4S+ 4 240.0635 1.31
240.0863 C4H14N7O3S+ 3 240.0873 -4.25
241.072 C12H9N4O2+ 3 241.072 0.13
242.056 C12H8N3O3+ 2 242.056 -0.02
251.0554 C5H11N6O4S+ 3 251.0557 -1.06
252.0645 C7H14N3O5S+ 4 252.0649 -1.34
253.0595 C12H7N5O2+ 4 253.0594 0.39
254.0667 C4H12N7O4S+ 3 254.0666 0.32
256.0835 C6H16N4O5S+ 4 256.0836 -0.49
266.0679 C7H14N4O5S+ 4 266.0679 -0.15
267.0752 C13H9N5O2+ 4 267.0751 0.56
268.083 C13H10N5O2+ 4 268.0829 0.39
269.0904 C5H15N7O4S+ 2 269.0901 1.07
284.0776 C13H10N5O3+ 2 284.0778 -0.87
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
52.0182 2895.5 3
53.0135 4456.3 5
53.0384 2028.8 2
65.0387 4252.8 5
77.0385 2337.5 3
79.029 43479.7 56
79.0542 5766.8 7
80.037 1972.8 2
80.0495 10154.5 13
81.0447 3826.1 4
88.0755 3041.4 3
92.0494 22629.3 29
93.0574 26687.1 34
94.0401 4117.8 5
95.0487 17776.2 23
96.0557 11427.1 14
97.0398 45715.8 59
99.0551 28800.1 37
104.0495 30735.3 40
106.04 586654.6 765
106.0651 402218.2 524
107.0481 20669.6 26
108.0444 232298 303
108.0556 566258.9 738
112.051 2188.3 2
116.0497 4617.1 6
117.057 9168.8 11
118.0656 2922 3
120.0444 4696.5 6
121.0269 2376.2 3
124.0506 353327.3 461
128.0495 9396.4 12
131.06 3593.9 4
134.0605 3584.3 4
135.0427 3806.7 4
138.0301 5598.6 7
138.0662 12511.8 16
141.0451 3069.2 4
142.0531 3098.6 4
143.0605 82307.3 107
144.0443 2558.2 3
145.0647 2953.1 3
145.0761 5409.9 7
146.0707 18035.1 23
147.0791 20501.1 26
153.044 3411.3 4
155.0605 79890.3 104
156.0118 16287.1 21
156.0558 28034.3 36
156.0685 14534.4 18
158.0719 4127 5
159.0563 2815 3
159.0791 24188.6 31
160.0874 5713.5 7
161.002 3888.6 5
161.0711 3062.9 3
165.0415 5683.4 7
166.0257 4977.4 6
166.0489 11300.2 14
166.0612 2946.2 3
168.0557 129897.9 169
169.0392 2482.6 3
170.0713 297505 388
171.0539 33635.3 43
171.0678 30459.5 39
172.0507 3057.8 3
173.0704 16704.5 21
174.0666 20089.2 26
176.0568 8260.5 10
177.0408 765606.6 999
178.0486 712506.2 929
179.0327 8663.2 11
180.0558 58018.9 75
181.0359 9856.8 12
182.0575 4083 5
182.0721 17190.3 22
184.0509 8944.6 11
186.0661 28630.9 37
187.062 18740.7 24
188.0812 16778.6 21
192.0515 4753.6 6
194.0594 3608 4
195.0514 652606.8 851
195.0668 84711.7 110
196.0507 50514.5 65
196.0706 4231.2 5
197.0457 11295.5 14
197.0822 138663.4 180
198.0664 56669.5 73
202.0487 12224.8 15
207.066 2723.5 3
208.0486 5422.7 7
209.0673 65507.1 85
211.0621 4047.4 5
213.0414 4821.7 6
213.0777 27926.8 36
214.0612 59789.4 78
216.0777 5198.6 6
222.0777 4425.6 5
223.0615 71837.3 93
224.0456 13281.5 17
224.0672 6608.1 8
225.077 77922.5 101
226.0623 2853.6 3
227.0557 17743.1 23
239.0564 10236.5 13
239.0791 3282.7 4
240.0638 15147.4 19
240.0863 3700.1 4
241.072 224403.9 292
242.056 53512.3 69
251.0554 16335.7 21
252.0645 2747.4 3
253.0595 26120.2 34
254.0667 3604.1 4
256.0835 3350.8 4
266.0679 3911.5 5
267.0752 47758.8 62
268.083 113054.4 147
269.0904 10570.8 13
284.0776 44366.6 57
//
