ACCESSION: MSBNK-Eawag_Additional_Specs-ET310302
RECORD_TITLE: SMZ-PtO; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0159-0190000000-b17d05e04b1ebdc7a0e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  87.0441 C4H7O2+ 1 87.0441 0.19
  88.0759 C4H10NO+ 1 88.0757 2.09
  96.0447 C5H6NO+ 1 96.0444 3.41
  99.0555 C4H7N2O+ 1 99.0553 2.53
  106.0413 C7H6O+ 1 106.0413 0.22
  106.065 C7H8N+ 1 106.0651 -0.77
  108.0444 C6H6NO+ 1 108.0444 -0.14
  108.0555 C5H6N3+ 1 108.0556 -0.8
  147.079 C8H9N3+ 2 147.0791 -0.74
  155.0596 C2H11N4O2S+ 2 155.0597 -0.52
  156.0115 C6H6NO2S+ 1 156.0114 0.82
  159.0796 C9H9N3+ 2 159.0791 3.21
  161.0021 C12HO+ 2 161.0022 -0.87
  166.0489 H12N3O5S+ 2 166.0492 -1.85
  170.0715 C10H8N3+ 2 170.0713 1.21
  174.0672 C3H14N2O4S+ 2 174.0669 1.72
  176.0569 C7H6N5O+ 2 176.0567 1.02
  177.0407 C7H5N4O2+ 2 177.0407 0.03
  178.0482 C7H6N4O2+ 1 178.0485 -1.58
  187.0609 C9H7N4O+ 4 187.0614 -2.85
  189.0894 C10H11N3O+ 2 189.0897 -1.5
  195.0515 C7H7N4O3+ 1 195.0513 0.95
  197.0823 C11H9N4+ 3 197.0822 0.76
  209.0671 C8H9N4O3+ 2 209.0669 0.76
  213.0779 C5H15N3O4S+ 3 213.0778 0.7
  223.0614 C12H7N4O+ 3 223.0614 -0.07
  225.0772 C6H15N3O4S+ 3 225.0778 -2.57
  227.0568 C11H7N4O2+ 4 227.0564 1.84
  240.0875 C4H14N7O3S+ 4 240.0873 0.65
  241.072 C12H9N4O2+ 3 241.072 0.19
  244.0824 C3H14N7O4S+ 3 244.0822 0.66
  251.0564 C13H7N4O2+ 3 251.0564 -0.01
  254.0592 C10H12N3O3S+ 3 254.0594 -0.78
  267.0748 C13H9N5O2+ 3 267.0751 -1.16
  268.0829 C13H10N5O2+ 4 268.0829 0.17
  269.0907 C13H11N5O2+ 2 269.0907 -0.11
  270.0985 C13H12N5O2+ 2 270.0986 -0.16
  272.0784 C12H10N5O3+ 3 272.0778 2.14
  275.0889 C11H11N6O3+ 2 275.0887 0.54
  283.0692 C5H13N7O5S+ 2 283.0693 -0.36
  284.0778 C13H10N5O3+ 3 284.0778 -0.12
  300.0728 C13H10N5O4+ 2 300.0727 0.34
  332.0446 C13H10N5O4S+ 2 332.0448 -0.54
  336.1196 C16H14N7O2+ 1 336.1203 -2.22
  350.0553 C13H12N5O5S+ 1 350.0554 -0.19
  364.1133 C14H16N6O6+ 1 364.1126 1.98
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  87.0441 8463.2 2
  88.0759 8733.9 2
  96.0447 12734 4
  99.0555 10866.2 3
  106.0413 15202.1 5
  106.065 29828.2 10
  108.0444 46688.8 15
  108.0555 3143.9 1
  147.079 3685.1 1
  155.0596 3236.3 1
  156.0115 27062.6 9
  159.0796 12793.7 4
  161.0021 5915.6 2
  166.0489 3647.3 1
  170.0715 14540.8 4
  174.0672 4022.3 1
  176.0569 9786.2 3
  177.0407 265176 89
  178.0482 46538.9 15
  187.0609 3778.4 1
  189.0894 23784.1 8
  195.0515 144692.8 49
  197.0823 77037.6 26
  209.0671 13718.3 4
  213.0779 5813.8 1
  223.0614 26680.7 9
  225.0772 114820.8 38
  227.0568 13483.6 4
  240.0875 14098.8 4
  241.072 324918.6 110
  244.0824 3820.8 1
  251.0564 66674.5 22
  254.0592 46882 15
  267.0748 15682.9 5
  268.0829 2947390.5 999
  269.0907 343194.6 116
  270.0985 29472.6 9
  272.0784 9310.3 3
  275.0889 5312 1
  283.0692 12659.6 4
  284.0778 2478277.5 839
  300.0728 61628.2 20
  332.0446 46969.1 15
  336.1196 25283.7 8
  350.0553 443839.9 150
  364.1133 11245.6 3
//