MassBank Record: ET310359



 SMZ-PtO; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET310359
RECORD_TITLE: SMZ-PtO; LC-ESI-QFT; MS2; CE: 180%; 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 3103

CH$NAME: SMZ-PtO CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C17H15N7O5S CH$EXACT_MASS: 429.0855 CH$SMILES: CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(O)=N4)=O)=C4N=C3)C=C2)=O)=NO1 CH$IUPAC: InChI=1S/C17H15N7O5S/c1-9-6-13(23-29-9)24-30(27,28)12-4-2-10(3-5-12)18-7-11-8-19-15-14(20-11)16(25)22-17(26)21-15/h2-6,8,18H,7H2,1H3,(H,23,24)(H2,19,21,22,25,26) CH$LINK: INCHIKEY ZTEDFROSGMEYCI-UHFFFAOYSA-N
AC$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 180 % (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$CHROMATOGRAPHY: RETENTION_TIME 16.803 min AC$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$FOCUSED_ION: PRECURSOR_M/Z 428.0783 MS$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: splash10-03di-9000000000-7c43d9e0a6d9f8f4fbd6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0036 C3N- 1 50.0036 0.13 61.9708 NOS- 1 61.9706 3.59 63.9625 O2S- 1 63.9624 1.15 65.9986 C3NO- 1 65.9985 0.67 77.9657 NO2S- 1 77.9655 2.69 90.0348 C6H4N- 1 90.0349 -1.16 92.0509 C6H6N- 2 92.0506 3.33 158.0379 C3H6N6S- 2 158.038 -0.64 276.0707 C14H14NO3S- 1 276.07 2.64 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 50.0036 2290.9 98 61.9708 2240.7 96 63.9625 23206.5 999 65.9986 1860.5 80 77.9657 2683.8 115 90.0348 1852.6 79 92.0509 2593.1 111 158.0379 1597.1 68 276.0707 1756.3 75 //