ACCESSION: MSBNK-Eawag_Additional_Specs-ET310307
RECORD_TITLE: SMZ-PtO; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-056r-9700000000-10db15800f20f781ff38
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.55
51.0101 C3HN+ 1 51.0104 -4.92
51.0229 C4H3+ 1 51.0229 0.12
52.0182 C3H2N+ 1 52.0182 -0.06
53.0135 C2HN2+ 1 53.0134 0.94
53.026 C3H3N+ 1 53.026 0.39
53.0386 C4H5+ 1 53.0386 -0.24
53.9975 C2NO+ 1 53.9974 0.63
54.0338 C3H4N+ 1 54.0338 -0.23
55.0178 C3H3O+ 1 55.0178 -0.71
55.0291 C2H3N2+ 1 55.0291 0.84
57.021 C2H3NO+ 1 57.0209 1.62
63.0229 C5H3+ 1 63.0229 -0.91
64.0182 C4H2N+ 1 64.0182 0.09
65.0386 C5H5+ 1 65.0386 -0.08
66.0213 C3H2N2+ 1 66.0212 0.78
66.0339 C4H4N+ 1 66.0338 1.2
66.0464 C5H6+ 1 66.0464 -0.46
67.0291 C3H3N2+ 1 67.0291 0.5
68.0131 C3H2NO+ 1 68.0131 0.43
69.0083 C2HN2O+ 1 69.0083 0.07
75.0231 C6H3+ 1 75.0229 1.87
76.0308 C6H4+ 1 76.0308 0.81
77.0131 C4HN2+ 1 77.0134 -3.83
77.0385 C6H5+ 1 77.0386 -1.03
78.0214 C4H2N2+ 1 78.0212 1.65
78.034 C5H4N+ 1 78.0338 2.79
78.0424 CH6N2O2+ 1 78.0424 0.14
78.0464 C6H6+ 1 78.0464 -0.09
79.0291 C4H3N2+ 1 79.0291 0.17
79.0542 C6H7+ 1 79.0542 -0.48
80.0369 C4H4N2+ 1 80.0369 0.5
80.0494 C5H6N+ 1 80.0495 -0.39
81.0209 C4H3NO+ 1 81.0209 -0.06
81.0446 C4H5N2+ 1 81.0447 -1.26
83.0241 C3H3N2O+ 1 83.024 1.11
89.0386 C7H5+ 1 89.0386 -0.23
90.0337 C6H4N+ 1 90.0338 -1.39
91.0416 C6H5N+ 1 91.0417 -0.86
91.0544 C7H7+ 1 91.0542 1.54
92.0495 C6H6N+ 1 92.0495 -0.08
93.0084 C4HN2O+ 1 93.0083 0.9
93.0575 C6H7N+ 1 93.0573 2.25
94.0401 C4H4N3+ 1 94.04 1.02
95.0491 C6H7O+ 1 95.0491 -0.31
96.0318 C4H4N2O+ 1 96.0318 0.03
96.0444 C5H6NO+ 1 96.0444 0.39
96.0555 C4H6N3+ 1 96.0556 -1.7
97.0399 C4H5N2O+ 1 97.0396 2.51
97.0638 C4H7N3+ 1 97.0634 3.78
102.0338 C7H4N+ 1 102.0338 -0.63
102.0469 C8H6+ 1 102.0464 4.73
103.0295 H9NO3S+ 2 103.0298 -2.97
103.0418 C7H5N+ 1 103.0417 1.34
104.0493 C7H6N+ 1 104.0495 -2.02
105.0325 C5H3N3+ 1 105.0321 2.95
105.0447 C6H5N2+ 1 105.0447 0.02
106.04 C5H4N3+ 1 106.04 0.29
106.0651 C7H8N+ 1 106.0651 0.09
107.0478 C5H5N3+ 1 107.0478 0.1
108.0445 C6H6NO+ 1 108.0444 1.06
110.0603 C6H8NO+ 2 110.06 2.39
114.0339 C8H4N+ 1 114.0338 0.6
115.0419 C8H5N+ 2 115.0417 2.22
116.0495 C8H6N+ 1 116.0495 0.4
117.0447 C7H5N2+ 1 117.0447 0.19
117.0576 C8H7N+ 2 117.0573 2.19
118.0523 C7H6N2+ 1 118.0525 -1.91
118.0653 C8H8N+ 2 118.0651 1.23
119.0493 C8H7O+ 1 119.0491 1.69
119.0605 C7H7N2+ 2 119.0604 1.09
120.0445 C7H6NO+ 2 120.0444 1.15
121.0401 H11NO4S+ 2 121.0403 -2.12
122.035 C5H4N3O+ 1 122.0349 0.86
124.0506 C5H6N3O+ 1 124.0505 0.65
125.0585 C5H7N3O+ 1 125.0584 1.1
126.034 C9H4N+ 2 126.0338 1.35
127.0418 C9H5N+ 2 127.0417 1.55
128.0375 C8H4N2+ 2 128.0369 4.62
128.0497 C9H6N+ 2 128.0495 1.38
129.0448 C8H5N2+ 2 129.0447 0.47
129.0548 C6H9O3+ 1 129.0546 1.47
129.0575 C9H7N+ 2 129.0573 1.28
130.0404 C7H4N3+ 2 130.04 2.98
130.0526 C8H6N2+ 1 130.0525 0.03
131.0482 CH11N2O3S+ 2 131.0485 -1.94
131.0607 C8H7N2+ 2 131.0604 2.62
132.0446 C8H6NO+ 2 132.0444 1.51
134.0602 C8H8NO+ 2 134.06 1.55
135.0557 CH13NO4S+ 2 135.056 -2.06
138.0302 C5H4N3O2+ 1 138.0298 2.94
138.0662 C6H8N3O+ 1 138.0662 -0.11
139.0378 C5H5N3O2+ 1 139.0376 1.19
140.0373 C9H4N2+ 2 140.0369 2.9
141.0448 C9H5N2+ 2 141.0447 0.64
142.0527 C9H6N2+ 2 142.0525 0.88
143.0603 C9H7N2+ 2 143.0604 -0.7
144.0457 C3H12O4S+ 1 144.0451 4
144.0562 C8H6N3+ 2 144.0556 3.7
146.0601 C9H8NO+ 3 146.06 0.49
146.0714 C8H8N3+ 2 146.0713 0.99
153.0441 C10H5N2+ 2 153.0447 -3.85
154.0405 C3H10N2O3S+ 2 154.0407 -0.83
154.051 H8N7OS+ 1 154.0506 2.91
155.0602 C10H7N2+ 2 155.0604 -1.28
156.0562 C3H12N2O3S+ 2 156.0563 -0.86
156.0681 C10H8N2+ 3 156.0682 -0.36
159.0553 C3H13NO4S+ 3 159.056 -4.56
167.0481 C4H11N2O3S+ 2 167.0485 -2.04
168.0557 C10H6N3+ 3 168.0556 0.29
169.0514 C3H11N3O3S+ 3 169.0516 -0.88
169.0642 C4H13N2O3S+ 3 169.0641 0.28
170.071 C10H8N3+ 2 170.0713 -1.66
171.0545 C2H11N4O3S+ 3 171.0546 -0.82
171.0672 C3H13N3O3S+ 3 171.0672 0.06
178.0492 C7H6N4O2+ 3 178.0485 3.91
195.0678 C5H13N3O3S+ 3 195.0672 3.21
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
50.0151 9229.1 10
51.0101 2546.4 2
51.0229 23256.7 26
52.0182 149563.8 168
53.0135 23391.7 26
53.026 36197.3 40
53.0386 40796 45
53.9975 25369.8 28
54.0338 29610.6 33
55.0178 12554.8 14
55.0291 3345.2 3
57.021 2750.6 3
63.0229 12100.2 13
64.0182 4374.9 4
65.0386 67897.8 76
66.0213 4533.5 5
66.0339 4837.5 5
66.0464 11267.1 12
67.0291 9254.5 10
68.0131 3197.5 3
69.0083 9022.8 10
75.0231 16918.7 19
76.0308 2618.8 2
77.0131 2880.6 3
77.0385 25906.6 29
78.0214 15421.9 17
78.034 3923.4 4
78.0424 1921.6 2
78.0464 19662.9 22
79.0291 888970.8 999
79.0542 62073.3 69
80.0369 69256.5 77
80.0494 76670.9 86
81.0209 13127.8 14
81.0446 2567.9 2
83.0241 2190.4 2
89.0386 78090.7 87
90.0337 4628 5
91.0416 4226.3 4
91.0544 20691.2 23
92.0495 24364.5 27
93.0084 14597.4 16
93.0575 21003.8 23
94.0401 30373.6 34
95.0491 103312.3 116
96.0318 33595 37
96.0444 4016.9 4
96.0555 4873.4 5
97.0399 11922.3 13
97.0638 3395.4 3
102.0338 4747.7 5
102.0469 3664.6 4
103.0295 2241.2 2
103.0418 9577.7 10
104.0493 22272.8 25
105.0325 30715.8 34
105.0447 59604.6 66
106.04 341071.1 383
106.0651 99589 111
107.0478 103919.9 116
108.0445 29485.5 33
110.0603 3689.4 4
114.0339 58823 66
115.0419 9327.6 10
116.0495 99900 112
117.0447 3170.3 3
117.0576 9243.2 10
118.0523 7217 8
118.0653 4226.2 4
119.0493 4583.7 5
119.0605 11681.8 13
120.0445 4908.8 5
121.0401 2401.6 2
122.035 25894.2 29
124.0506 161880.7 181
125.0585 23994.4 26
126.034 3757.1 4
127.0418 11871.7 13
128.0375 11038.7 12
128.0497 58735.1 66
129.0448 44804.7 50
129.0548 3262.4 3
129.0575 2803 3
130.0404 17012.6 19
130.0526 2172.4 2
131.0482 2721.4 3
131.0607 4133.9 4
132.0446 11323.1 12
134.0602 27833.5 31
135.0557 2415 2
138.0302 4010.3 4
138.0662 3681.6 4
139.0378 10401.8 11
140.0373 3818.4 4
141.0448 44166.3 49
142.0527 44787.1 50
143.0603 41070.9 46
144.0457 2844.7 3
144.0562 12175.6 13
146.0601 8872 9
146.0714 8099.5 9
153.0441 24329.8 27
154.0405 18961.5 21
154.051 2366.5 2
155.0602 33391.5 37
156.0562 3703.8 4
156.0681 3804.8 4
159.0553 21490.9 24
167.0481 13247.5 14
168.0557 24487.5 27
169.0514 13610.1 15
169.0642 4465 5
170.071 18465.5 20
171.0545 4296.9 4
171.0672 2998.1 3
178.0492 4507.4 5
195.0678 9086 10
//
