ACCESSION: MSBNK-Eawag_Additional_Specs-ET310409
RECORD_TITLE: SMZ-AcOH; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-0uxr-9000000000-ea42133f3b604bfe56ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.02
51.0229 C4H3+ 1 51.0229 -0.11
52.0181 C3H2N+ 1 52.0182 -1.01
52.0307 C4H4+ 1 52.0308 -0.62
53.0022 C3HO+ 1 53.0022 -0.52
53.0386 C4H5+ 1 53.0386 0.12
53.9973 C2NO+ 1 53.9974 -3.19
55.0179 C3H3O+ 1 55.0178 0.68
63.0229 C5H3+ 1 63.0229 -0.24
64.0182 C4H2N+ 1 64.0182 0.81
64.0307 C5H4+ 1 64.0308 -1.5
65.0386 C5H5+ 1 65.0386 0.15
66.0338 C4H4N+ 1 66.0338 0.04
66.0464 C5H6+ 1 66.0464 -0.23
75.0228 C6H3+ 1 75.0229 -1.08
76.0307 C6H4+ 1 76.0308 -0.6
77.0386 C6H5+ 1 77.0386 -0.04
78.034 C5H4N+ 1 78.0338 2.2
78.0463 C6H6+ 1 78.0464 -0.77
79.0417 C5H5N+ 1 79.0417 0.04
79.0543 C6H7+ 1 79.0542 0.78
80.0495 C5H6N+ 1 80.0495 0.37
81.0335 C5H5O+ 1 81.0335 0.09
91.0415 C6H5N+ 1 91.0417 -2.11
91.0541 C7H7+ 1 91.0542 -1.47
92.0495 C6H6N+ 1 92.0495 0.25
95.0492 C6H7O+ 1 95.0491 0.25
96.0443 C5H6NO+ 1 96.0444 -1.12
104.0495 C7H6N+ 1 104.0495 0.33
105.0448 C6H5N2+ 1 105.0447 0.31
106.0654 C7H8N+ 2 106.0651 2.47
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
50.0151 80501 626
51.0229 117272.7 912
52.0181 3643.7 28
52.0307 13104.9 101
53.0022 15932.4 123
53.0386 23734 184
53.9973 1786 13
55.0179 2869.9 22
63.0229 52612.9 409
64.0182 3976.6 30
64.0307 11385.5 88
65.0386 128427.9 999
66.0338 3548 27
66.0464 9768.4 75
75.0228 2699.3 20
76.0307 33878.1 263
77.0386 34945.4 271
78.034 16662.5 129
78.0463 15622 121
79.0417 1974.9 15
79.0543 4235.4 32
80.0495 2005.3 15
81.0335 7921.2 61
91.0415 3336.7 25
91.0541 1804.9 14
92.0495 23033.2 179
95.0492 53999.2 420
96.0443 7019.7 54
104.0495 21902 170
105.0448 26414.7 205
106.0654 3408.2 26
//
