MassBank Record: ET310354



 SMZ-PtO; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET310354
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
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 NEGATIVE 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$CHROMATOGRAPHY: RETENTION_TIME 16.803 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 91.0036 MS$FOCUSED_ION: PRECURSOR_M/Z 428.0783 MS$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: splash10-004i-1900000000-47fd2eb4ef3753ac5e15 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 63.9624 O2S- 1 63.9624 -0.4 77.9656 NO2S- 1 77.9655 0.54 79.0299 C4H3N2- 1 79.0302 -3 79.9574 O3S- 1 79.9574 0.05 82.0298 C4H4NO- 1 82.0298 -0.71 91.0427 C6H5N- 1 91.0427 0.02 92.0506 C6H6N- 1 92.0506 0.35 96.0328 C4H4N2O- 1 96.0329 -0.69 104.0251 C5H2N3- 1 104.0254 -2.81 105.0332 C5H3N3- 1 105.0332 -0.6 107.0377 C6H5NO- 1 107.0377 -0.07 117.0461 C7H5N2- 2 117.0458 2.72 119.0616 C7H7N2- 2 119.0615 1.35 120.0205 C5H2N3O- 1 120.0203 1.07 122.0249 C6H4NO2- 2 122.0248 1.29 131.0493 C7H5N3- 2 131.0489 2.74 132.0441 C6H4N4- 1 132.0441 -0.5 133.028 C6H3N3O- 1 133.0282 -1.38 134.0362 C6H4N3O- 2 134.036 1.92 145.0645 C8H7N3- 2 145.0645 -0.4 146.0726 C8H8N3- 2 146.0724 1.31 155.0046 C6H5NO2S- 1 155.0046 -0.25 156.0125 C6H6NO2S- 1 156.0125 0.45 159.995 C4H4N2O3S- 2 159.9948 1.05 161.072 C9H9N2O- 2 161.072 -0.27 162.0175 C4N7O- 2 162.017 3.43 163.0261 C6H3N4O2- 2 163.0261 -0.59 170.0163 C6H6N2O2S- 2 170.0155 4.43 170.0725 C10H8N3- 3 170.0724 0.66 175.026 C7H3N4O2- 2 175.0261 -0.94 176.0339 C7H4N4O2- 2 176.034 -0.28 177.0421 C7H5N4O2- 2 177.0418 1.83 187.0745 C2H13N5O3S- 3 187.0745 0.15 195.0678 C5H13N3O3S- 3 195.0683 -2.43 196.0757 C11H8N4- 3 196.0754 1.09 197.0835 C11H9N4- 2 197.0833 1.38 208.0239 C7H4N4O4- 1 208.0238 0.25 211.0631 C5H13N3O4S- 3 211.0632 -0.55 224.0705 C6H14N3O4S- 3 224.0711 -2.3 225.0784 C14H11NO2- 3 225.0795 -4.99 239.0566 C4H11N6O4S- 3 239.0568 -0.81 266.0678 C13H8N5O2- 3 266.0683 -2.11 267.0763 C13H9N5O2- 3 267.0762 0.58 268.0843 C13H10N5O2- 3 268.084 1.09 270.0632 C12H8N5O3- 2 270.0633 -0.13 332.046 C13H10N5O4S- 2 332.0459 0.38 PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 63.9624 38075.4 37 77.9656 4288.1 4 79.0299 1980 1 79.9574 2736.6 2 82.0298 33806.8 33 91.0427 17131.7 16 92.0506 116944.2 115 96.0328 23298.2 23 104.0251 2138.4 2 105.0332 3788.6 3 107.0377 104226.2 103 117.0461 14695.4 14 119.0616 2864.9 2 120.0205 4054.5 4 122.0249 14170 14 131.0493 13593.5 13 132.0441 9322.2 9 133.028 34732.8 34 134.0362 3560.3 3 145.0645 8948.3 8 146.0726 13892.9 13 155.0046 57118.2 56 156.0125 54932.4 54 159.995 12189.7 12 161.072 16505.9 16 162.0175 3360.5 3 163.0261 10742.2 10 170.0163 3009.5 2 170.0725 7765.3 7 175.026 12433.8 12 176.0339 1007824.9 999 177.0421 10763.4 10 187.0745 7612.8 7 195.0678 3738 3 196.0757 2459.2 2 197.0835 7895 7 208.0239 25346.7 25 211.0631 2172 2 224.0705 3993.1 3 225.0784 21428.9 21 239.0566 3330.3 3 266.0678 12781.6 12 267.0763 51471.6 51 268.0843 23302.4 23 270.0632 4805.5 4 332.046 3375.1 3 //