ACCESSION: MSBNK-Eawag_Additional_Specs-ET310301
RECORD_TITLE: SMZ-PtO; LC-ESI-QFT; MS2; CE: 15%; 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
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$LINK: INCHIKEY
ZTEDFROSGMEYCI-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:133052790
AC$INSTRUMENT: Q-Exactive + Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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 16.782 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 164.9847
MS$FOCUSED_ION: PRECURSOR_M/Z 430.0928
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$SPLASH: splash10-0udi-0019000000-f0a04b3f295e7e9ee058
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
134.0347 C6H4N3O+ 1 134.0349 -1.37
156.0108 C6H6NO2S+ 2 156.0114 -3.98
177.0399 C7H5N4O2+ 2 177.0407 -4.8
178.0483 C7H6N4O2+ 1 178.0485 -1.32
195.0503 C7H7N4O3+ 2 195.0513 -4.76
268.0828 C13H10N5O2+ 3 268.0829 -0.4
269.0903 C5H15N7O4S+ 2 269.0901 0.84
270.0983 C13H12N5O2+ 2 270.0986 -0.83
284.0775 C13H10N5O3+ 2 284.0778 -1.09
300.0725 C13H10N5O4+ 1 300.0727 -0.78
332.0443 C13H10N5O4S+ 1 332.0448 -1.36
349.0724 C15H15N3O5S+ 3 349.0727 -0.7
350.0552 C13H12N5O5S+ 1 350.0554 -0.54
352.0581 C12H12N6O5S+ 1 352.0584 -0.87
364.0711 C14H14N5O5S+ 1 364.071 0.23
430.0928 C17H16N7O5S+ 1 430.0928 -0.14
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
134.0347 11859.1 2
156.0108 11799.8 2
177.0399 101350.3 18
178.0483 5952 1
195.0503 10934.9 2
268.0828 225090.4 41
269.0903 14474.9 2
270.0983 256595.5 47
284.0775 230209.6 42
300.0725 24651.5 4
332.0443 645388.8 119
349.0724 5425.3 1
350.0552 5411564 999
352.0581 11905.1 2
364.0711 70891.7 13
430.0928 183906.7 33
//
