MassBank Record: ET310401



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

ACCESSION: ET310401
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$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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 16.844 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 278.2115 MS$FOCUSED_ION: PRECURSOR_M/Z 312.0649 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$SPLASH: splash10-03di-0219000000-4a4b5ad9ce2271adf6f7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 59.0491 C3H7O+ 1 59.0491 -0.85 87.044 C4H7O2+ 1 87.0441 -0.95 89.0596 C4H9O2+ 1 89.0597 -0.7 99.0552 C4H7N2O+ 1 99.0553 -0.86 101.0597 C5H9O2+ 1 101.0597 0.32 103.0753 C5H11O2+ 1 103.0754 -0.87 106.065 C7H8N+ 1 106.0651 -1.35 107.0703 C4H11O3+ 1 107.0703 0.49 119.0605 C7H7N2+ 1 119.0604 0.77 131.0699 C6H11O3+ 1 131.0703 -2.57 133.0859 C6H13O3+ 1 133.0859 0.16 134.0892 CH14N2O5+ 1 134.0897 -3.72 147.0791 C8H9N3+ 1 147.0791 -0.12 150.0556 C2H14O5S+ 2 150.0556 -0.48 151.0629 C8H9NO2+ 2 151.0628 0.59 152.0706 C8H10NO2+ 2 152.0706 -0.08 160.0868 C9H10N3+ 1 160.0869 -0.7 166.0494 H12N3O5S+ 2 166.0492 1 186.0218 C7H8NO3S+ 1 186.0219 -0.78 189.0897 C10H11N3O+ 1 189.0897 0.19 202.0977 C11H12N3O+ 1 202.0975 1.02 205.084 C10H11N3O2+ 1 205.0846 -3 206.0924 C10H12N3O2+ 1 206.0924 -0.22 214.0169 C8H8NO4S+ 1 214.0169 0.18 246.0872 C12H12N3O3+ 1 246.0873 -0.28 248.1029 C12H14N3O3+ 1 248.103 -0.2 252.0434 C10H10N3O3S+ 1 252.0437 -1.48 266.0597 C11H12N3O3S+ 1 266.0594 1.03 312.0648 C12H14N3O5S+ 1 312.0649 -0.12 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 59.0491 12382.1 6 87.044 9209.6 5 89.0596 127393.1 70 99.0552 16243.9 9 101.0597 35722.9 19 103.0753 22151.1 12 106.065 20965.4 11 107.0703 2210.1 1 119.0605 2566.1 1 131.0699 3413.5 1 133.0859 68077.6 37 134.0892 55942 31 147.0791 2985.8 1 150.0556 3540.2 1 151.0629 101798.9 56 152.0706 38207.2 21 160.0868 4177.2 2 166.0494 17255.8 9 186.0218 3203.9 1 189.0897 63940.8 35 202.0977 32608.8 18 205.084 2362.9 1 206.0924 1977.2 1 214.0169 227727.7 126 246.0872 73036.2 40 248.1029 11301.2 6 252.0434 3657.9 2 266.0597 3327.4 1 312.0648 1801883.8 999 //