ACCESSION: MSBNK-Eawag_Additional_Specs-ET310353
RECORD_TITLE: SMZ-PtO; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-004i-1941000000-6fbb408c9179700a0a1d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9624 O2S- 1 63.9624 -0.22
  77.9656 NO2S- 1 77.9655 0.64
  79.9573 O3S- 1 79.9574 -0.9
  82.0299 C4H4NO- 1 82.0298 0.22
  92.0505 C6H6N- 1 92.0506 -0.4
  96.033 C4H4N2O- 1 96.0329 0.5
  107.0377 C6H5NO- 1 107.0377 0.14
  117.0457 C7H5N2- 1 117.0458 -1
  120.0205 C5H2N3O- 1 120.0203 1.45
  122.0249 C6H4NO2- 2 122.0248 0.86
  131.0487 C7H5N3- 1 131.0489 -1.8
  132.0439 C6H4N4- 1 132.0441 -1.65
  133.028 C6H3N3O- 1 133.0282 -1.5
  145.0644 C8H7N3- 2 145.0645 -0.71
  146.0722 C8H8N3- 2 146.0724 -1.19
  150.0314 H10N2O5S- 2 150.0316 -1.55
  155.0047 C6H5NO2S- 1 155.0046 0.04
  156.0125 C6H6NO2S- 1 156.0125 0.35
  159.9948 C4H4N2O3S- 2 159.9948 -0.38
  161.072 C9H9N2O- 2 161.072 -0.46
  162.0175 C4N7O- 2 162.017 3.33
  163.0261 C6H3N4O2- 2 163.0261 -0.12
  170.0149 C6H6N2O2S- 2 170.0155 -3.74
  175.0261 C7H3N4O2- 2 175.0261 -0.16
  176.0339 C7H4N4O2- 2 176.034 -0.46
  177.0417 C7H5N4O2- 2 177.0418 -0.41
  181.037 C6H5N4O3- 1 181.0367 1.76
  187.0749 C10H9N3O- 2 187.0751 -1.37
  188.0825 C2H14N5O3S- 3 188.0823 1.07
  190.0397 C4H8N5O2S- 1 190.0404 -3.53
  197.0832 C11H9N4- 2 197.0833 -0.24
  208.0237 C7H4N4O4- 1 208.0238 -0.34
  224.0729 C7H10N7S- 2 224.0724 2.09
  224.094 C12H10N5- 2 224.0942 -0.81
  225.0784 C14H11NO2- 3 225.0795 -4.79
  228.0238 C11H6N3OS- 2 228.0237 0.5
  252.044 C16H4N4- 4 252.0441 -0.62
  266.0691 C7H14N4O5S- 3 266.069 0.11
  267.0762 C13H9N5O2- 2 267.0762 0.01
  268.084 C13H10N5O2- 3 268.084 0.18
  270.0626 C4H12N7O5S- 2 270.0626 -0.2
  271.0299 C12H7N4O2S- 2 271.0295 1.51
  282.0636 C13H8N5O3- 3 282.0633 1.27
  288.0561 C12H10N5O2S- 2 288.0561 0
  289.0401 C12H9N4O3S- 3 289.0401 -0.03
  313.0266 C13H7N5O3S- 1 313.0275 -2.98
  314.0352 C13H8N5O3S- 2 314.0353 -0.39
  315.0435 C13H9N5O3S- 2 315.0432 1.12
  332.046 C13H10N5O4S- 2 332.0459 0.2
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  63.9624 13453.9 12
  77.9656 2241.3 2
  79.9573 8319.4 7
  82.0299 17803 16
  92.0505 114091.4 102
  96.033 36934.6 33
  107.0377 42784.8 38
  117.0457 12884.7 11
  120.0205 2459.7 2
  122.0249 41410.6 37
  131.0487 9208.3 8
  132.0439 13077.9 11
  133.028 3829.6 3
  145.0644 3656.6 3
  146.0722 26430.2 23
  150.0314 2667.7 2
  155.0047 100573.1 90
  156.0125 149754.1 135
  159.9948 44486.6 40
  161.072 45034.2 40
  162.0175 2427.2 2
  163.0261 13209.4 11
  170.0149 2186.8 1
  175.0261 12994.8 11
  176.0339 1106746.2 999
  177.0417 9662 8
  181.037 1992.6 1
  187.0749 14117.4 12
  188.0825 3976.5 3
  190.0397 2273.4 2
  197.0832 11781.4 10
  208.0237 30215.4 27
  224.0729 3041 2
  224.094 14330.8 12
  225.0784 50305.1 45
  228.0238 5051 4
  252.044 18563.5 16
  266.0691 4151.7 3
  267.0762 161273.9 145
  268.084 291304.6 262
  270.0626 23013.8 20
  271.0299 2024 1
  282.0636 3059.3 2
  288.0561 103776.8 93
  289.0401 37761.2 34
  313.0266 2811.8 2
  314.0352 13690.6 12
  315.0435 3894.4 3
  332.046 313685.1 283
//