MassBank Record: ET310207



 SMZ-Pt; 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: ET310207
RECORD_TITLE: SMZ-Pt; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 16.780 min AC$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: splash10-0059-9300000000-8800e55dc0fe1bee63d2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 52.018 C3H2N+ 1 52.0182 -2.7 54.0336 C3H4N+ 1 54.0338 -4.75 69.0083 C2HN2O+ 1 69.0083 -0.27 79.0291 C4H3N2+ 1 79.0291 -0.02 81.0446 C4H5N2+ 1 81.0447 -0.98 106.0397 C5H4N3+ 1 106.04 -2.45 108.0552 C5H6N3+ 1 108.0556 -3.84 114.0333 H8N3O2S+ 2 114.0332 0.89 124.0505 C5H6N3O+ 1 124.0505 -0.33 129.0445 C8H5N2+ 2 129.0447 -1.89 142.0519 C9H6N2+ 2 142.0525 -4.92 205.0517 C6H11N3O3S+ 3 205.0516 0.55 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 52.018 3278 116 54.0336 8853.9 315 69.0083 2337 83 79.0291 27998.3 999 81.0446 17148.3 611 106.0397 10592.4 377 108.0552 2882.8 102 114.0333 3377.9 120 124.0505 3319.2 118 129.0445 2189.3 78 142.0519 1950.3 69 205.0517 2266.4 80 //