ACCESSION: MSBNK-Eawag_Additional_Specs-ET310207
RECORD_TITLE: SMZ-Pt; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0059-9300000000-8800e55dc0fe1bee63d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.018 C3H2N+ 1 52.0182 -2.7
  54.0336 C3H4N+ 1 54.0338 -4.75
  69.0083 C2HN2O+ 1 69.0083 -0.27
  79.0291 C4H3N2+ 1 79.0291 -0.02
  81.0446 C4H5N2+ 1 81.0447 -0.98
  106.0397 C5H4N3+ 1 106.04 -2.45
  108.0552 C5H6N3+ 1 108.0556 -3.84
  114.0333 H8N3O2S+ 2 114.0332 0.89
  124.0505 C5H6N3O+ 1 124.0505 -0.33
  129.0445 C8H5N2+ 2 129.0447 -1.89
  142.0519 C9H6N2+ 2 142.0525 -4.92
  205.0517 C6H11N3O3S+ 3 205.0516 0.55
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  52.018 3278 116
  54.0336 8853.9 315
  69.0083 2337 83
  79.0291 27998.3 999
  81.0446 17148.3 611
  106.0397 10592.4 377
  108.0552 2882.8 102
  114.0333 3377.9 120
  124.0505 3319.2 118
  129.0445 2189.3 78
  142.0519 1950.3 69
  205.0517 2266.4 80
//