ACCESSION: MSBNK-Eawag_Additional_Specs-ET310451
RECORD_TITLE: SMZ-AcOH; 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 Tentative identification: molecular formula only (Level 4)
COMMENT: ALGAE_TP_ID 3104

CH$NAME: SMZ-AcOH
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₃N₃O₅S
CH$EXACT_MASS: 311.0576
CH$SMILES: N/A
CH$IUPAC: N/A

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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 16.866 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 310.0503
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$SPLASH: splash10-03di-0319000000-05f3448b44f8bad00ca4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.0172 C3H2N2O- 1 82.0173 -0.68
  82.0297 C4H4NO- 1 82.0298 -1.36
  119.0614 C7H7N2- 1 119.0615 -0.64
  150.0559 C8H8NO2- 2 150.0561 -1.15
  159.9949 C4H4N2O3S- 2 159.9948 0.28
  160.0883 C9H10N3- 1 160.088 2.04
  168.0124 C7H6NO2S- 1 168.0125 -0.53
  170.0279 C7H8NO2S- 1 170.0281 -1.42
  183.0235 C7H7N2O2S- 1 183.0234 0.49
  185.0389 C7H9N2O2S- 1 185.039 -0.93
  187.0749 C10H9N3O- 1 187.0751 -1.21
  200.0828 C11H10N3O- 1 200.0829 -0.59
  202.0986 C11H12N3O- 1 202.0986 0.31
  214.0184 C8H8NO4S- 1 214.018 2.07
  230.0931 C12H12N3O2- 1 230.0935 -1.87
  237.0333 C10H9N2O3S- 1 237.0339 -2.75
  264.0448 C11H10N3O3S- 1 264.0448 -0.31
  266.0602 C11H12N3O3S- 1 266.0605 -1
  310.0503 C12H12N3O5S- 1 310.0503 -0.18
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  82.0172 3598.5 7
  82.0297 41585.9 83
  119.0614 27678.6 55
  150.0559 2800.1 5
  159.9949 10084.6 20
  160.0883 6684.2 13
  168.0124 78935.6 158
  170.0279 17357.5 34
  183.0235 8910.5 17
  185.0389 25341.3 50
  187.0749 12458.8 25
  200.0828 3353.7 6
  202.0986 20868.7 41
  214.0184 3941.8 7
  230.0931 17908.8 35
  237.0333 2667.8 5
  264.0448 4249.3 8
  266.0602 52098.9 104
  310.0503 497215.8 999
//