ACCESSION: MSBNK-Eawag_Additional_Specs-ET310456
RECORD_TITLE: SMZ-AcOH; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0229-5900000000-32fb62e394c14705d402
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9624 O2S- 1 63.9624 -0.34
  78.9733 HNO2S- 1 78.9733 -0.18
  79.9812 H2NO2S- 1 79.9812 0.83
  91.0187 C6H3O- 1 91.0189 -2.09
  92.0507 C6H6N- 1 92.0506 1.84
  102.0349 C7H4N- 1 102.0349 -0.61
  104.0505 C7H6N- 1 104.0506 -0.59
  118.0299 C7H4NO- 1 118.0298 0.3
  119.0612 C7H7N2- 1 119.0615 -2.56
  120.0455 C7H6NO- 1 120.0455 0.19
  122.0611 C7H8NO- 1 122.0611 -0.4
  139.9942 C6H4O2S- 1 139.9937 3.18
  168.0124 C7H6NO2S- 1 168.0125 -0.44
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  63.9624 42018.2 583
  78.9733 1917.8 26
  79.9812 2476.1 34
  91.0187 3234 44
  92.0507 13892.7 193
  102.0349 2712.5 37
  104.0505 7213.8 100
  118.0299 2548.2 35
  119.0612 3591.8 49
  120.0455 71900.2 999
  122.0611 7803 108
  139.9942 2966.4 41
  168.0124 8722.5 121
//