ACCESSION: MSBNK-Eawag_Additional_Specs-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
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
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