ACCESSION: MSBNK-Eawag_Additional_Specs-ET310452
RECORD_TITLE: SMZ-AcOH; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-014i-1900000000-0185652602441707b9e1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9625 O2S- 1 63.9624 0.5
82.0171 C3H2N2O- 1 82.0173 -1.98
82.0298 C4H4NO- 1 82.0298 0.12
92.0504 C6H6N- 1 92.0506 -1.97
96.033 C4H4N2O- 1 96.0329 1.22
97.0408 C4H5N2O- 1 97.0407 0.69
119.0613 C7H7N2- 1 119.0615 -1.34
120.0455 C7H6NO- 1 120.0455 0.13
121.0772 C7H9N2- 1 121.0771 0.95
122.0611 C7H8NO- 1 122.0611 0.1
141.0018 C6H5O2S- 1 141.0016 1.96
145.065 C8H7N3- 1 145.0645 2.86
150.0563 C8H8NO2- 1 150.0561 1.59
156.0126 C6H6NO2S- 1 156.0125 1.03
159.9946 C4H4N2O3S- 1 159.9948 -1.43
160.0877 C9H10N3- 1 160.088 -1.77
168.0124 C7H6NO2S- 1 168.0125 -0.53
169.0204 C7H7NO2S- 1 169.0203 0.87
170.0278 C7H8NO2S- 1 170.0281 -1.69
173.047 C2H11N3O4S- 1 173.0476 -3.32
174.0682 C11H10O2- 1 174.0686 -2.46
183.023 C7H7N2O2S- 1 183.0234 -1.76
185.039 C7H9N2O2S- 1 185.039 -0.1
187.0749 C10H9N3O- 1 187.0751 -0.88
188.083 C10H10N3O- 1 188.0829 0.28
202.099 C11H12N3O- 1 202.0986 1.82
214.0181 C8H8NO4S- 1 214.018 0.64
230.0936 C12H12N3O2- 1 230.0935 0.45
266.0599 C11H12N3O3S- 1 266.0605 -2.38
310.0507 C12H12N3O5S- 1 310.0503 1.2
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
63.9625 8478.6 25
82.0171 4287.8 12
82.0298 40456.6 121
92.0504 7599.4 22
96.033 11856 35
97.0408 8980.6 26
119.0613 22032.3 66
120.0455 13246 39
121.0772 4244.3 12
122.0611 3367.9 10
141.0018 6052.6 18
145.065 2105 6
150.0563 15872.6 47
156.0126 11093.6 33
159.9946 12467.4 37
160.0877 9894.1 29
168.0124 332671.8 999
169.0204 10938.4 32
170.0278 51240.8 153
173.047 1667.6 5
174.0682 1798.7 5
183.023 14610.9 43
185.039 89048.8 267
187.0749 23126.4 69
188.083 2655.6 7
202.099 3662.1 10
214.0181 20281.6 60
230.0936 3410.9 10
266.0599 11356.7 34
310.0507 20768.8 62
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