ACCESSION: MSBNK-Eawag_Additional_Specs-ET310453
RECORD_TITLE: SMZ-AcOH; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 16.866 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$SPLASH: splash10-014i-1900000000-7347a0866fb28e7b0571
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9625 O2S- 1 63.9624 0.14
  82.0171 C3H2N2O- 1 82.0173 -2.35
  82.0297 C4H4NO- 1 82.0298 -2.02
  92.0505 C6H6N- 1 92.0506 -0.73
  96.033 C4H4N2O- 1 96.0329 0.42
  97.0408 C4H5N2O- 1 97.0407 1.09
  106.0664 C7H8N- 1 106.0662 1.95
  119.0614 C7H7N2- 1 119.0615 -1.02
  120.0455 C7H6NO- 1 120.0455 0.19
  121.0772 C7H9N2- 1 121.0771 0.25
  122.0611 C7H8NO- 1 122.0611 -0.34
  124.0432 C3H10NO2S- 1 124.0438 -4.84
  139.9936 C6H4O2S- 1 139.9937 -0.85
  141.0017 C6H5O2S- 1 141.0016 0.77
  150.0561 C8H8NO2- 2 150.0561 0.07
  152.0177 C7H6NOS- 1 152.0176 1.13
  156.0126 C6H6NO2S- 1 156.0125 0.74
  168.0124 C7H6NO2S- 1 168.0125 -0.53
  169.0196 C7H7NO2S- 1 169.0203 -4.18
  170.0282 C7H8NO2S- 1 170.0281 0.73
  183.0234 C7H7N2O2S- 1 183.0234 0.24
  185.0389 C7H9N2O2S- 1 185.039 -0.51
  187.0748 C10H9N3O- 1 187.0751 -1.86
  214.0175 C8H8NO4S- 1 214.018 -1.93
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  63.9625 22291.4 71
  82.0171 2824.1 9
  82.0297 14910.8 47
  92.0505 30301.4 97
  96.033 3129.2 10
  97.0408 6887.4 22
  106.0664 1878.6 6
  119.0614 15700.6 50
  120.0455 42334.1 135
  121.0772 9329.6 29
  122.0611 12953.7 41
  124.0432 1581.9 5
  139.9936 3071 9
  141.0017 14193.9 45
  150.0561 14260.4 45
  152.0177 9043.6 28
  156.0126 12243.9 39
  168.0124 311946.6 999
  169.0196 4001.3 12
  170.0282 22871.8 73
  183.0234 4131.2 13
  185.0389 66641.4 213
  187.0748 2563.9 8
  214.0175 8953.2 28
//