MassBank Record: ET310206



 SMZ-Pt; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET310206
RECORD_TITLE: SMZ-Pt; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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: splash10-0ac0-3900000000-9fa8c1ddd61c1f72c1b5 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 54.0336 C3H4N+ 1 54.0338 -4.46 79.029 C4H3N2+ 1 79.0291 -0.31 81.0446 C4H5N2+ 1 81.0447 -1.73 106.04 C5H4N3+ 1 106.04 0.07 107.0481 C5H5N3+ 1 107.0478 2.45 108.0557 C5H6N3+ 1 108.0556 0.97 116.0495 C8H6N+ 1 116.0495 0.2 124.0504 C5H6N3O+ 1 124.0505 -1.01 139.0979 C6H11N4+ 2 139.0978 0.32 142.0532 C9H6N2+ 2 142.0525 4.75 143.0603 C9H7N2+ 2 143.0604 -0.8 155.0602 C10H7N2+ 2 155.0604 -1.28 168.0555 C4H12N2O3S+ 3 168.0563 -4.64 170.0712 C10H8N3+ 3 170.0713 -0.58 195.0661 C11H7N4+ 3 195.0665 -2.08 196.052 C13H8O2+ 3 196.0519 0.39 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 54.0336 2698.9 110 79.029 16315.8 667 81.0446 21273.3 869 106.04 24435.9 999 107.0481 2623.2 107 108.0557 17405.3 711 116.0495 1797.7 73 124.0504 22522.3 920 139.0979 1737.3 71 142.0532 2132.8 87 143.0603 3868.1 158 155.0602 2501.4 102 168.0555 2917 119 170.0712 3707.9 151 195.0661 3765.2 153 196.052 1759.8 71 //