MassBank Record: ET310302



 SMZ-PtO; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET310302
RECORD_TITLE: SMZ-PtO; LC-ESI-QFT; MS2; CE: 30%; 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 30 % (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: splash10-0159-0190000000-b17d05e04b1ebdc7a0e6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 87.0441 C4H7O2+ 1 87.0441 0.19 88.0759 C4H10NO+ 1 88.0757 2.09 96.0447 C5H6NO+ 1 96.0444 3.41 99.0555 C4H7N2O+ 1 99.0553 2.53 106.0413 C7H6O+ 1 106.0413 0.22 106.065 C7H8N+ 1 106.0651 -0.77 108.0444 C6H6NO+ 1 108.0444 -0.14 108.0555 C5H6N3+ 1 108.0556 -0.8 147.079 C8H9N3+ 2 147.0791 -0.74 155.0596 C2H11N4O2S+ 2 155.0597 -0.52 156.0115 C6H6NO2S+ 1 156.0114 0.82 159.0796 C9H9N3+ 2 159.0791 3.21 161.0021 C12HO+ 2 161.0022 -0.87 166.0489 H12N3O5S+ 2 166.0492 -1.85 170.0715 C10H8N3+ 2 170.0713 1.21 174.0672 C3H14N2O4S+ 2 174.0669 1.72 176.0569 C7H6N5O+ 2 176.0567 1.02 177.0407 C7H5N4O2+ 2 177.0407 0.03 178.0482 C7H6N4O2+ 1 178.0485 -1.58 187.0609 C9H7N4O+ 4 187.0614 -2.85 189.0894 C10H11N3O+ 2 189.0897 -1.5 195.0515 C7H7N4O3+ 1 195.0513 0.95 197.0823 C11H9N4+ 3 197.0822 0.76 209.0671 C8H9N4O3+ 2 209.0669 0.76 213.0779 C5H15N3O4S+ 3 213.0778 0.7 223.0614 C12H7N4O+ 3 223.0614 -0.07 225.0772 C6H15N3O4S+ 3 225.0778 -2.57 227.0568 C11H7N4O2+ 4 227.0564 1.84 240.0875 C4H14N7O3S+ 4 240.0873 0.65 241.072 C12H9N4O2+ 3 241.072 0.19 244.0824 C3H14N7O4S+ 3 244.0822 0.66 251.0564 C13H7N4O2+ 3 251.0564 -0.01 254.0592 C10H12N3O3S+ 3 254.0594 -0.78 267.0748 C13H9N5O2+ 3 267.0751 -1.16 268.0829 C13H10N5O2+ 4 268.0829 0.17 269.0907 C13H11N5O2+ 2 269.0907 -0.11 270.0985 C13H12N5O2+ 2 270.0986 -0.16 272.0784 C12H10N5O3+ 3 272.0778 2.14 275.0889 C11H11N6O3+ 2 275.0887 0.54 283.0692 C5H13N7O5S+ 2 283.0693 -0.36 284.0778 C13H10N5O3+ 3 284.0778 -0.12 300.0728 C13H10N5O4+ 2 300.0727 0.34 332.0446 C13H10N5O4S+ 2 332.0448 -0.54 336.1196 C16H14N7O2+ 1 336.1203 -2.22 350.0553 C13H12N5O5S+ 1 350.0554 -0.19 364.1133 C14H16N6O6+ 1 364.1126 1.98 PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 87.0441 8463.2 2 88.0759 8733.9 2 96.0447 12734 4 99.0555 10866.2 3 106.0413 15202.1 5 106.065 29828.2 10 108.0444 46688.8 15 108.0555 3143.9 1 147.079 3685.1 1 155.0596 3236.3 1 156.0115 27062.6 9 159.0796 12793.7 4 161.0021 5915.6 2 166.0489 3647.3 1 170.0715 14540.8 4 174.0672 4022.3 1 176.0569 9786.2 3 177.0407 265176 89 178.0482 46538.9 15 187.0609 3778.4 1 189.0894 23784.1 8 195.0515 144692.8 49 197.0823 77037.6 26 209.0671 13718.3 4 213.0779 5813.8 1 223.0614 26680.7 9 225.0772 114820.8 38 227.0568 13483.6 4 240.0875 14098.8 4 241.072 324918.6 110 244.0824 3820.8 1 251.0564 66674.5 22 254.0592 46882 15 267.0748 15682.9 5 268.0829 2947390.5 999 269.0907 343194.6 116 270.0985 29472.6 9 272.0784 9310.3 3 275.0889 5312 1 283.0692 12659.6 4 284.0778 2478277.5 839 300.0728 61628.2 20 332.0446 46969.1 15 336.1196 25283.7 8 350.0553 443839.9 150 364.1133 11245.6 3 //