MassBank Record: ET310305



 SMZ-PtO; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
PUBLICATION: 
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$LINK: INCHIKEY ZTEDFROSGMEYCI-UHFFFAOYSA-N
AC$INSTRUMENT: Q-Exactive + Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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 //