MassBank Record: ET310357



 SMZ-PtO; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET310357
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
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.803 min AC$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: splash10-0006-9100000000-022a3f4bd46996106f6b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 63.9625 O2S- 1 63.9624 0.08 64.0192 C4H2N- 1 64.0193 -0.71 65.0146 C3HN2- 1 65.0145 1.9 65.9986 C3NO- 1 65.9985 1.36 66.01 C2N3- 1 66.0098 2.93 77.9655 NO2S- 1 77.9655 0.35 82.0299 C4H4NO- 1 82.0298 0.22 91.0428 C6H5N- 1 91.0427 0.27 92.0505 C6H6N- 1 92.0506 -0.31 107.0378 C6H5NO- 1 107.0377 0.86 133.0279 C6H3N3O- 1 133.0282 -1.73 137.0746 C2H11N5S- 1 137.0741 4.17 169.0356 C3H3N7O2- 1 169.0354 1.25 176.034 C7H4N4O2- 2 176.034 0.32 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 63.9625 39788.6 764 64.0192 2269.6 43 65.0146 2382 45 65.9986 4352.6 83 66.01 1702.4 32 77.9655 7380.5 141 82.0299 4269.7 82 91.0428 28037.5 538 92.0505 51986.7 999 107.0378 10090.3 193 133.0279 4433.9 85 137.0746 1683.5 32 169.0356 1780.3 34 176.034 10291 197 //