ACCESSION: MSBNK-Eawag_Additional_Specs-ET310354
RECORD_TITLE: SMZ-PtO; LC-ESI-QFT; MS2; CE: 60%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-004i-1900000000-47fd2eb4ef3753ac5e15
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9624 O2S- 1 63.9624 -0.4
  77.9656 NO2S- 1 77.9655 0.54
  79.0299 C4H3N2- 1 79.0302 -3
  79.9574 O3S- 1 79.9574 0.05
  82.0298 C4H4NO- 1 82.0298 -0.71
  91.0427 C6H5N- 1 91.0427 0.02
  92.0506 C6H6N- 1 92.0506 0.35
  96.0328 C4H4N2O- 1 96.0329 -0.69
  104.0251 C5H2N3- 1 104.0254 -2.81
  105.0332 C5H3N3- 1 105.0332 -0.6
  107.0377 C6H5NO- 1 107.0377 -0.07
  117.0461 C7H5N2- 2 117.0458 2.72
  119.0616 C7H7N2- 2 119.0615 1.35
  120.0205 C5H2N3O- 1 120.0203 1.07
  122.0249 C6H4NO2- 2 122.0248 1.29
  131.0493 C7H5N3- 2 131.0489 2.74
  132.0441 C6H4N4- 1 132.0441 -0.5
  133.028 C6H3N3O- 1 133.0282 -1.38
  134.0362 C6H4N3O- 2 134.036 1.92
  145.0645 C8H7N3- 2 145.0645 -0.4
  146.0726 C8H8N3- 2 146.0724 1.31
  155.0046 C6H5NO2S- 1 155.0046 -0.25
  156.0125 C6H6NO2S- 1 156.0125 0.45
  159.995 C4H4N2O3S- 2 159.9948 1.05
  161.072 C9H9N2O- 2 161.072 -0.27
  162.0175 C4N7O- 2 162.017 3.43
  163.0261 C6H3N4O2- 2 163.0261 -0.59
  170.0163 C6H6N2O2S- 2 170.0155 4.43
  170.0725 C10H8N3- 3 170.0724 0.66
  175.026 C7H3N4O2- 2 175.0261 -0.94
  176.0339 C7H4N4O2- 2 176.034 -0.28
  177.0421 C7H5N4O2- 2 177.0418 1.83
  187.0745 C2H13N5O3S- 3 187.0745 0.15
  195.0678 C5H13N3O3S- 3 195.0683 -2.43
  196.0757 C11H8N4- 3 196.0754 1.09
  197.0835 C11H9N4- 2 197.0833 1.38
  208.0239 C7H4N4O4- 1 208.0238 0.25
  211.0631 C5H13N3O4S- 3 211.0632 -0.55
  224.0705 C6H14N3O4S- 3 224.0711 -2.3
  225.0784 C14H11NO2- 3 225.0795 -4.99
  239.0566 C4H11N6O4S- 3 239.0568 -0.81
  266.0678 C13H8N5O2- 3 266.0683 -2.11
  267.0763 C13H9N5O2- 3 267.0762 0.58
  268.0843 C13H10N5O2- 3 268.084 1.09
  270.0632 C12H8N5O3- 2 270.0633 -0.13
  332.046 C13H10N5O4S- 2 332.0459 0.38
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  63.9624 38075.4 37
  77.9656 4288.1 4
  79.0299 1980 1
  79.9574 2736.6 2
  82.0298 33806.8 33
  91.0427 17131.7 16
  92.0506 116944.2 115
  96.0328 23298.2 23
  104.0251 2138.4 2
  105.0332 3788.6 3
  107.0377 104226.2 103
  117.0461 14695.4 14
  119.0616 2864.9 2
  120.0205 4054.5 4
  122.0249 14170 14
  131.0493 13593.5 13
  132.0441 9322.2 9
  133.028 34732.8 34
  134.0362 3560.3 3
  145.0645 8948.3 8
  146.0726 13892.9 13
  155.0046 57118.2 56
  156.0125 54932.4 54
  159.995 12189.7 12
  161.072 16505.9 16
  162.0175 3360.5 3
  163.0261 10742.2 10
  170.0163 3009.5 2
  170.0725 7765.3 7
  175.026 12433.8 12
  176.0339 1007824.9 999
  177.0421 10763.4 10
  187.0745 7612.8 7
  195.0678 3738 3
  196.0757 2459.2 2
  197.0835 7895 7
  208.0239 25346.7 25
  211.0631 2172 2
  224.0705 3993.1 3
  225.0784 21428.9 21
  239.0566 3330.3 3
  266.0678 12781.6 12
  267.0763 51471.6 51
  268.0843 23302.4 23
  270.0632 4805.5 4
  332.046 3375.1 3
//