ACCESSION: MSBNK-Eawag_Additional_Specs-ET310253
RECORD_TITLE: SMZ-Pt; 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 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 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 16.758 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 427.0942
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$SPLASH: splash10-05r0-0931000000-cd5196ee324f4b94d1d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0503 C6H6N- 1 92.0506 -2.55
  98.0243 C4H4NO2- 1 98.0248 -4.64
  131.0488 C7H5N3- 1 131.0489 -0.75
  156.0122 C6H6NO2S- 1 156.0125 -1.61
  159.9953 C12O- 2 159.9955 -1.02
  161.0719 C9H9N2O- 2 161.072 -1.13
  175.0498 C7H5N5O- 2 175.05 -0.8
  266.0908 C5H14N8O3S- 2 266.0915 -2.55
  267.1 C13H11N6O- 3 267.1 0.22
  331.0628 C13H11N6O3S- 2 331.0619 2.81
  359.0663 C16H7N8O3- 2 359.0647 4.67
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  92.0503 3519.8 114
  98.0243 1633.3 52
  131.0488 3851.8 124
  156.0122 13613 441
  159.9953 3889.7 126
  161.0719 2904.1 94
  175.0498 30788.7 999
  266.0908 8880.5 288
  267.1 12843.2 416
  331.0628 7181.8 233
  359.0663 1747.8 56
//