MassBank Record: ET310203



 SMZ-Pt; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET310203
RECORD_TITLE: SMZ-Pt; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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: splash10-004i-0970000000-be53422ba107b8167f2e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0649 C4H8N+ 1 70.0651 -3.18 108.0556 C5H6N3+ 1 108.0556 -0.02 117.9705 CN3O2S+ 1 117.9706 -0.44 170.0714 C10H8N3+ 3 170.0713 0.86 176.0567 C7H6N5O+ 2 176.0567 -0.11 177.0648 C7H7N5O+ 2 177.0645 1.38 194.0683 C9H10N2O3+ 2 194.0686 -1.29 195.067 C11H7N4+ 3 195.0665 2.45 197.0824 C11H9N4+ 3 197.0822 1.23 222.0776 C12H8N5+ 3 222.0774 0.79 224.0922 C12H10N5+ 3 224.0931 -3.82 238.0727 C6H14N4O4S+ 4 238.073 -1.17 240.0876 C4H14N7O3S+ 4 240.0873 1.22 250.072 C13H8N5O+ 4 250.0723 -1.2 267.0987 C13H11N6O+ 3 267.0989 -0.83 283.0938 C13H11N6O2+ 3 283.0938 0.12 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 70.0649 1918 16 108.0556 8932.2 76 117.9705 1873.3 16 170.0714 2077.1 17 176.0567 116533.7 999 177.0648 7759.3 66 194.0683 1990.1 17 195.067 3060.3 26 197.0824 7770.2 66 222.0776 17795.9 152 224.0922 6201.1 53 238.0727 2392.1 20 240.0876 33314.5 285 250.072 3295.2 28 267.0987 30868.5 264 283.0938 24465.1 209 //