MassBank Record: ET310253



 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: ET310253
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 NEGATIVE 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$CHROMATOGRAPHY: RETENTION_TIME 16.758 min AC$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$FOCUSED_ION: PRECURSOR_M/Z 427.0942 MS$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: splash10-05r0-0931000000-cd5196ee324f4b94d1d5 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 92.0503 C6H6N- 1 92.0506 -2.55 98.0243 C4H4NO2- 1 98.0248 -4.64 131.0488 C7H5N3- 1 131.0489 -0.75 156.0122 C6H6NO2S- 1 156.0125 -1.61 159.9953 C12O- 2 159.9955 -1.02 161.0719 C9H9N2O- 2 161.072 -1.13 175.0498 C7H5N5O- 2 175.05 -0.8 266.0908 C5H14N8O3S- 2 266.0915 -2.55 267.1 C13H11N6O- 3 267.1 0.22 331.0628 C13H11N6O3S- 2 331.0619 2.81 359.0663 C16H7N8O3- 2 359.0647 4.67 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 92.0503 3519.8 114 98.0243 1633.3 52 131.0488 3851.8 124 156.0122 13613 441 159.9953 3889.7 126 161.0719 2904.1 94 175.0498 30788.7 999 266.0908 8880.5 288 267.1 12843.2 416 331.0628 7181.8 233 359.0663 1747.8 56 //