ACCESSION: MSBNK-Eawag_Additional_Specs-ET310208
RECORD_TITLE: SMZ-Pt; LC-ESI-QFT; MS2; CE: 150%; 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 3102

CH$NAME: SMZ-Pt
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₆N₈O₄S
CH$EXACT_MASS: 428.1015
CH$SMILES: CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(N)=N4)=O)=C4N=C3)C=C2)=O)=NO1
CH$IUPAC: InChI=1S/C17H16N8O4S/c1-9-6-13(24-29-9)25-30(27,28)12-4-2-10(3-5-12)19-7-11-8-20-15-14(21-11)16(26)23-17(18)22-15/h2-6,8,19H,7H2,1H3,(H,24,25)(H3,18,20,22,23,26)
CH$LINK: INCHIKEY LVUVWJASQQPDSL-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:137195719

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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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 16.780 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 164.9846
MS$FOCUSED_ION: PRECURSOR_M/Z 429.1088
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$SPLASH: splash10-0fb9-9000000000-ed05a7c5ecfc3a2b996d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -1.75
  52.0181 C3H2N+ 1 52.0182 -2.11
  54.0337 C3H4N+ 1 54.0338 -3.05
  65.0384 C5H5+ 1 65.0386 -2.78
  69.0085 C2HN2O+ 1 69.0083 1.83
  79.0291 C4H3N2+ 1 79.0291 0.75
  79.0328 CH7N2S+ 1 79.0324 4.05
  81.0446 C4H5N2+ 1 81.0447 -1.92
  89.0384 C7H5+ 1 89.0386 -1.86
  105.0448 C6H5N2+ 1 105.0447 0.89
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  51.0228 2854.5 206
  52.0181 9265.3 670
  54.0337 2486.7 179
  65.0384 2151.3 155
  69.0085 2970.5 214
  79.0291 13813.1 999
  79.0328 1652.3 119
  81.0446 3783.7 273
  89.0384 3583.6 259
  105.0448 2360.1 170
//