ACCESSION: MSBNK-Eawag_Additional_Specs-ET310408
RECORD_TITLE: SMZ-AcOH; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0gb9-9100000000-7933747f60e105e63190
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.17
51.0229 C4H3+ 1 51.0229 -0.03
52.018 C3H2N+ 1 52.0182 -2.55
53.0022 C3HO+ 1 53.0022 0.78
53.0386 C4H5+ 1 53.0386 0.05
54.0339 C3H4N+ 1 54.0338 0.83
54.0464 C4H6+ 1 54.0464 -0.63
55.0178 C3H3O+ 1 55.0178 -0.85
56.0494 C3H6N+ 1 56.0495 -1.28
60.0206 C2H4O2+ 1 60.0206 0.78
63.0229 C5H3+ 1 63.0229 0.12
64.0308 C5H4+ 1 64.0308 0.05
65.0386 C5H5+ 1 65.0386 0.03
66.0338 C4H4N+ 1 66.0338 -0.19
66.0464 C5H6+ 1 66.0464 -0.57
67.0418 C4H5N+ 1 67.0417 1.71
67.0543 C5H7+ 1 67.0542 0.99
75.023 C6H3+ 1 75.0229 0.34
76.0307 C6H4+ 1 76.0308 -0.3
77.0386 C6H5+ 1 77.0386 -0.14
78.0338 C5H4N+ 1 78.0338 -0.25
78.0464 C6H6+ 1 78.0464 0.21
79.0416 C5H5N+ 1 79.0417 -0.15
79.0543 C6H7+ 1 79.0542 0.68
80.0495 C5H6N+ 1 80.0495 -0.01
81.0335 C5H5O+ 1 81.0335 0.09
90.034 C6H4N+ 1 90.0338 1.75
91.0416 C6H5N+ 1 91.0417 -0.86
91.0544 C7H7+ 1 91.0542 2.38
92.0495 C6H6N+ 1 92.0495 -0.16
93.0572 C6H7N+ 1 93.0573 -0.95
94.0412 C6H6O+ 1 94.0413 -1.57
95.0491 C6H7O+ 1 95.0491 0.09
96.0444 C5H6NO+ 1 96.0444 -0.4
104.0495 C7H6N+ 1 104.0495 0.25
105.0448 C6H5N2+ 1 105.0447 0.53
105.0569 C7H7N+ 1 105.0573 -3.71
106.0652 C7H8N+ 1 106.0651 1.03
106.1214 C3H14N4+ 1 106.1213 0.77
120.0444 C7H6NO+ 1 120.0444 -0.12
137.0469 C7H7NO2+ 1 137.0471 -1.79
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
50.0151 37239.2 143
51.0229 96249.9 370
52.018 2934.9 11
53.0022 15199.6 58
53.0386 42026.9 161
54.0339 3221.3 12
54.0464 3368.8 12
55.0178 7967.3 30
56.0494 4068.2 15
60.0206 3131 12
63.0229 38767.8 149
64.0308 13952.9 53
65.0386 259566.5 999
66.0338 3325.1 12
66.0464 9168.8 35
67.0418 3366.4 12
67.0543 4378.1 16
75.023 3339.9 12
76.0307 42785.2 164
77.0386 40726.9 156
78.0338 22000.7 84
78.0464 25749.5 99
79.0416 2797.3 10
79.0543 22323.3 85
80.0495 3568.6 13
81.0335 11578.5 44
90.034 2340.5 9
91.0416 16389.8 63
91.0544 2304.4 8
92.0495 76486.6 294
93.0572 3479.7 13
94.0412 2177.9 8
95.0491 98969.1 380
96.0444 33128.1 127
104.0495 62429.7 240
105.0448 60661.5 233
105.0569 3817.2 14
106.0652 25950.4 99
106.1214 1751.9 6
120.0444 20134.3 77
137.0469 3809.6 14
//
