MassBank Record: ET310205



 SMZ-Pt; 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: ET310205
RECORD_TITLE: SMZ-Pt; 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 3102

CH$NAME: SMZ-Pt CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C17H16N8O4S CH$EXACT_MASS: 428.1015 CH$SMILES: CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(N)=N4)=O)=C4N=C3)C=C2)=O)=NO1 CH$IUPAC: InChI=1S/C17H16N8O4S/c1-9-6-13(24-29-9)25-30(27,28)12-4-2-10(3-5-12)19-7-11-8-20-15-14(21-11)16(26)23-17(18)22-15/h2-6,8,19H,7H2,1H3,(H,24,25)(H3,18,20,22,23,26) CH$LINK: INCHIKEY LVUVWJASQQPDSL-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.780 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 164.9846 MS$FOCUSED_ION: PRECURSOR_M/Z 429.1088 MS$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: splash10-0adi-1900000000-4942ebced2a6aa673f24 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 79.029 C4H3N2+ 1 79.0291 -0.41 81.0448 C4H5N2+ 1 81.0447 0.81 91.0578 C4H11S+ 1 91.0576 1.97 106.04 C5H4N3+ 1 106.04 -0.07 106.0653 C7H8N+ 1 106.0651 1.31 108.0554 C5H6N3+ 1 108.0556 -2.07 124.0505 C5H6N3O+ 1 124.0505 -0.7 133.0505 C6H5N4+ 1 133.0509 -2.6 143.0604 C9H7N2+ 3 143.0604 0.05 148.062 C6H6N5+ 2 148.0618 1.81 155.0603 C10H7N2+ 3 155.0604 -0.29 168.0567 C4H12N2O3S+ 2 168.0563 2.35 170.0711 C10H8N3+ 2 170.0713 -1.03 176.0566 C7H6N5O+ 2 176.0567 -0.54 177.065 CH13N4O4S+ 3 177.0652 -0.89 195.0665 C11H7N4+ 3 195.0665 -0.13 222.0774 C12H8N5+ 3 222.0774 0.03 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 79.029 9585.4 253 81.0448 19913.9 526 91.0578 2282.2 60 106.04 23196.5 613 106.0653 2480 65 108.0554 37773.4 999 124.0505 27038.7 715 133.0505 2452.8 64 143.0604 7389.1 195 148.062 3089.4 81 155.0603 3968.8 104 168.0567 2139.4 56 170.0711 8797.8 232 176.0566 21769.9 575 177.065 9418.6 249 195.0665 14944.8 395 222.0774 2847.3 75 //