MassBank Record: ET310309



 SMZ-PtO; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET310309
RECORD_TITLE: SMZ-PtO; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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: splash10-0udi-9100000000-0666d59db14aa4aeb6d4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 -0.17 51.0229 C4H3+ 1 51.0229 0.42 52.0182 C3H2N+ 1 52.0182 0.16 53.0021 C3HO+ 1 53.0022 -2.03 53.0134 C2HN2+ 1 53.0134 -0.07 53.0261 C3H3N+ 1 53.026 1.25 53.0386 C4H5+ 1 53.0386 0.91 53.9973 C2NO+ 1 53.9974 -3.4 54.0338 C3H4N+ 1 54.0338 0.34 55.0179 C3H3O+ 1 55.0178 0.68 55.0289 C2H3N2+ 1 55.0291 -3.67 61.0072 C5H+ 1 61.0073 -0.95 62.0151 C5H2+ 1 62.0151 -0.46 63.0229 C5H3+ 1 63.0229 0.06 64.018 C4H2N+ 1 64.0182 -2.17 65.0019 C4HO+ 1 65.0022 -4.07 65.0386 C5H5+ 1 65.0386 0.74 66.0212 C3H2N2+ 1 66.0212 -0.5 66.0338 C4H4N+ 1 66.0338 -0.19 66.0463 C5H6+ 1 66.0464 -1.27 67.0289 C3H3N2+ 1 67.0291 -2.69 69.0082 C2HN2O+ 1 69.0083 -2.48 69.992 C2NO2+ 1 69.9924 -4.37 70.0286 C3H4NO+ 1 70.0287 -1.98 74.0151 C6H2+ 1 74.0151 -0.67 75.0102 C5HN+ 1 75.0104 -2.06 75.0229 C6H3+ 1 75.0229 -0.27 76.0181 C5H2N+ 1 76.0182 -1.16 76.0306 C6H4+ 1 76.0308 -1.8 77.0135 C4HN2+ 1 77.0134 1.51 77.026 C5H3N+ 1 77.026 -0.4 77.0386 C6H5+ 1 77.0386 0.45 78.0211 C4H2N2+ 1 78.0212 -2.46 78.0336 C5H4N+ 1 78.0338 -3.08 78.0463 C6H6+ 1 78.0464 -0.87 79.0291 C4H3N2+ 1 79.0291 0.08 80.0368 C4H4N2+ 1 80.0369 -1.22 80.0495 C5H6N+ 1 80.0495 0.18 87.0104 C6HN+ 1 87.0104 0.26 87.0229 C7H3+ 1 87.0229 -0.73 88.0183 C6H2N+ 1 88.0182 0.85 88.0306 C7H4+ 1 88.0308 -1.96 89.0386 C7H5+ 1 89.0386 0.03 90.0338 C6H4N+ 1 90.0338 -0.63 90.0462 C7H6+ 1 90.0464 -2.18 91.0416 C6H5N+ 1 91.0417 -0.44 91.0544 C7H7+ 1 91.0542 2.21 92.0494 C6H6N+ 1 92.0495 -0.99 95.0492 C6H7O+ 1 95.0491 0.25 96.0319 C4H4N2O+ 1 96.0318 0.66 96.0441 C5H6NO+ 1 96.0444 -2.94 97.0396 C4H5N2O+ 1 97.0396 -0.09 98.0154 C8H2+ 1 98.0151 2.66 99.0228 C8H3+ 1 99.0229 -1.34 100.0183 C7H2N+ 1 100.0182 1.49 101.0257 C7H3N+ 1 101.026 -2.56 102.0337 C7H4N+ 1 102.0338 -1.08 102.0461 C8H6+ 2 102.0464 -2.67 104.0496 C7H6N+ 1 104.0495 1.43 105.0447 C6H5N2+ 1 105.0447 0.16 106.0402 C5H4N3+ 1 106.04 2.3 114.0339 C8H4N+ 1 114.0338 0.33 115.0416 C8H5N+ 1 115.0417 -0.23 116.0493 C8H6N+ 2 116.0495 -1.64 118.0533 CH12NO3S+ 1 118.0532 0.51 127.042 C9H5N+ 2 127.0417 2.63 128.0496 C9H6N+ 2 128.0495 1.14 129.0445 C8H5N2+ 2 129.0447 -1.54 130.0395 C7H4N3+ 1 130.04 -3.59 140.0359 CH8N4O2S+ 1 140.0362 -2.79 142.0522 C9H6N2+ 2 142.0525 -2.34 143.0599 C9H7N2+ 2 143.0604 -3.26 PK$NUM_PEAK: 72 PK$PEAK: m/z int. rel.int. 50.0151 59228.6 147 51.0229 116100.8 289 52.0182 400365.2 999 53.0021 3943 9 53.0134 30981.3 77 53.0261 46067.4 114 53.0386 40148.2 100 53.9973 9308 23 54.0338 31743.8 79 55.0179 3879.3 9 55.0289 3973.6 9 61.0072 3465.4 8 62.0151 15147.8 37 63.0229 64443.1 160 64.018 15893.4 39 65.0019 2857 7 65.0386 43796.4 109 66.0212 4222 10 66.0338 1973.3 4 66.0463 7700.8 19 67.0289 3485.6 8 69.0082 8903 22 69.992 2433.7 6 70.0286 9910.2 24 74.0151 22036.5 54 75.0102 12394.9 30 75.0229 58453.1 145 76.0181 24150.3 60 76.0306 9393.1 23 77.0135 25238.8 62 77.026 2215.1 5 77.0386 31668 79 78.0211 3679.6 9 78.0336 10064.7 25 78.0463 9681.9 24 79.0291 181278.3 452 80.0368 4589.1 11 80.0495 24713.5 61 87.0104 2077.4 5 87.0229 3234.4 8 88.0183 24743.5 61 88.0306 4845.9 12 89.0386 100856.3 251 90.0338 4231.8 10 90.0462 2297.8 5 91.0416 3799 9 91.0544 2320.7 5 92.0494 2325.4 5 95.0492 58842.6 146 96.0319 2527.1 6 96.0441 2613.5 6 97.0396 4769.9 11 98.0154 2251 5 99.0228 3006.9 7 100.0183 15995.6 39 101.0257 2934.6 7 102.0337 8400.2 20 102.0461 3064.7 7 104.0496 2107.1 5 105.0447 34084.7 85 106.0402 14525.8 36 114.0339 44109.9 110 115.0416 13294.1 33 116.0493 11773.7 29 118.0533 1947.7 4 127.042 2818.2 7 128.0496 4586.7 11 129.0445 3008.7 7 130.0395 8320.3 20 140.0359 2111.6 5 142.0522 8372.6 20 143.0599 2043.1 5 //