ACCESSION: MSBNK-Eawag_Additional_Specs-ET310201
RECORD_TITLE: SMZ-Pt; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-0002-0019000000-bc12fcd0f5ce921a2cfd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  176.0575 CH12N4O4S+ 3 176.0574 0.47
  208.9536 C8HO5S+ 1 208.9539 -1.41
  267.0993 C7H17N5O4S+ 4 267.0996 -1.14
  269.1169 C17H17O3+ 3 269.1172 -1.26
  283.0936 C13H11N6O2+ 2 283.0938 -0.63
  331.0612 C13H11N6O3S+ 2 331.0608 1.14
  349.0712 C13H13N6O4S+ 1 349.0714 -0.35
  429.1072 C17H17N8O4S+ 1 429.1088 -3.67
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  176.0575 12435.3 50
  208.9536 16993.4 69
  267.0993 9975.3 40
  269.1169 3223.2 13
  283.0936 11812.8 48
  331.0612 39878.5 163
  349.0712 243603.5 999
  429.1072 20558.6 84
//