MassBank Record: ET310451



 SMZ-AcOH; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: 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
PUBLICATION: 
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$FORMULA: C12O5H13N3S1 CH$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: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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 //