ACCESSION: MSBNK-Eawag_Additional_Specs-ET310358
RECORD_TITLE: SMZ-PtO; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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 16.803 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$SPLASH: splash10-03dl-9000000000-5417d83315c0f432fd2c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -0.56
  63.9624 O2S- 1 63.9624 -0.4
  64.0193 C4H2N- 1 64.0193 1.07
  65.9986 C3NO- 1 65.9985 0.9
  77.9656 NO2S- 1 77.9655 1.23
  90.0346 C6H4N- 1 90.0349 -3.11
  91.0428 C6H5N- 1 91.0427 0.94
  92.0506 C6H6N- 1 92.0506 0.18
  127.0516 C5H7N2O2- 1 127.0513 1.97
  216.9687 C6H3NO6S- 1 216.9687 0.14
  393.093 C16H11N9O4- 1 393.0939 -2.37
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  50.0036 1884.3 62
  63.9624 30355.3 999
  64.0193 2263 74
  65.9986 2199.7 72
  77.9656 4128.8 135
  90.0346 1558.4 51
  91.0428 3737.8 123
  92.0506 13813.1 454
  127.0516 1866.9 61
  216.9687 1729.3 56
  393.093 1806.6 59
//