ACCESSION: MSBNK-Eawag_Additional_Specs-ET310454
RECORD_TITLE: SMZ-AcOH; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-01b9-2900000000-ecab867977741fcea9f5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9624 O2S- 1 63.9624 -0.52
  79.9811 H2NO2S- 1 79.9812 -1.08
  82.0298 C4H4NO- 1 82.0298 -0.06
  92.0506 C6H6N- 1 92.0506 0.6
  96.9601 HO4S- 1 96.9601 -0.43
  97.0117 C5H5S- 1 97.0117 -0.96
  97.0407 C4H5N2O- 1 97.0407 -0.8
  104.0506 C7H6N- 1 104.0506 0.36
  106.0664 C7H8N- 1 106.0662 1.37
  118.0299 C7H4NO- 2 118.0298 0.95
  119.0612 C7H7N2- 1 119.0615 -2.3
  120.0455 C7H6NO- 1 120.0455 0
  121.0771 C7H9N2- 1 121.0771 -0.38
  122.0612 C7H8NO- 1 122.0611 0.79
  139.9934 C6H4O2S- 1 139.9937 -2.16
  141.0013 C6H5O2S- 1 141.0016 -1.94
  150.0562 C8H8NO2- 1 150.0561 0.68
  152.0174 C7H6NOS- 1 152.0176 -0.87
  156.0125 C6H6NO2S- 1 156.0125 -0.04
  168.0124 C7H6NO2S- 1 168.0125 -0.44
  170.0277 C7H8NO2S- 1 170.0281 -2.41
  183.0234 C7H7N2O2S- 1 183.0234 -0.1
  185.039 C7H9N2O2S- 1 185.039 0.06
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  63.9624 46468 237
  79.9811 2544.3 13
  82.0298 12853.8 65
  92.0506 35953.5 184
  96.9601 3182.3 16
  97.0117 1833.4 9
  97.0407 3259.9 16
  104.0506 8361 42
  106.0664 1851.1 9
  118.0299 3311.5 16
  119.0612 7734.5 39
  120.0455 88169.4 451
  121.0771 3200.3 16
  122.0612 22685.1 116
  139.9934 12484.7 63
  141.0013 14244.5 72
  150.0562 2501.5 12
  152.0174 9541.9 48
  156.0125 11182.9 57
  168.0124 195154.3 999
  170.0277 4059.5 20
  183.0234 3075.4 15
  185.039 32808.8 167
//