ACCESSION: MSBNK-Eawag_Additional_Specs-ET310407
RECORD_TITLE: SMZ-AcOH; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-066v-9300000000-c894f731bcd45491d2f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.82
51.0229 C4H3+ 1 51.0229 -0.11
53.0021 C3HO+ 1 53.0022 -0.95
53.0386 C4H5+ 1 53.0386 0.34
55.0178 C3H3O+ 1 55.0178 -1.61
56.0494 C3H6N+ 1 56.0495 -1.62
57.0334 C3H5O+ 1 57.0335 -1.1
59.049 C3H7O+ 1 59.0491 -2.14
60.0206 C2H4O2+ 1 60.0206 0.59
60.0442 C2H6NO+ 1 60.0444 -3.5
63.0229 C5H3+ 1 63.0229 -1.03
64.0307 C5H4+ 1 64.0308 -1.02
65.0386 C5H5+ 1 65.0386 0.39
67.0543 C5H7+ 1 67.0542 0.99
68.0494 C4H6N+ 1 68.0495 -0.59
75.0227 C6H3+ 1 75.0229 -3.52
76.0308 C6H4+ 1 76.0308 0.1
77.0385 C6H5+ 1 77.0386 -0.44
78.0338 C5H4N+ 1 78.0338 0.05
78.0464 C6H6+ 1 78.0464 0.21
79.0417 C5H5N+ 1 79.0417 0.14
79.0542 C6H7+ 1 79.0542 0.2
80.0494 C5H6N+ 1 80.0495 -0.68
81.0336 C5H5O+ 1 81.0335 1.6
90.034 C6H4N+ 1 90.0338 1.58
91.0417 C6H5N+ 1 91.0417 0.23
91.0543 C7H7+ 1 91.0542 0.87
92.0495 C6H6N+ 1 92.0495 -0.08
93.0337 C6H5O+ 1 93.0335 1.74
93.0573 C6H7N+ 1 93.0573 0.12
94.0412 C6H6O+ 1 94.0413 -0.92
94.065 C6H8N+ 1 94.0651 -1.63
95.0492 C6H7O+ 1 95.0491 0.25
96.0444 C5H6NO+ 1 96.0444 -0.08
104.0495 C7H6N+ 1 104.0495 0.18
105.0448 C6H5N2+ 1 105.0447 0.6
106.0652 C7H8N+ 1 106.0651 0.24
110.06 C6H8NO+ 1 110.06 -0.73
118.0525 C7H6N2+ 1 118.0525 -0.3
119.0606 C7H7N2+ 2 119.0604 1.6
120.0445 C7H6NO+ 1 120.0444 0.65
130.0407 CH10N2O3S+ 1 130.0407 -0.1
131.0609 C8H7N2+ 2 131.0604 4.01
137.0472 C7H7NO2+ 2 137.0471 0.33
143.0595 CH11N4O2S+ 1 143.0597 -1.9
146.0716 C8H8N3+ 2 146.0713 2.35
158.0714 C9H8N3+ 2 158.0713 0.88
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
50.0151 14496.2 52
51.0229 50624.3 182
53.0021 3696.5 13
53.0386 45189.7 163
55.0178 14415.3 52
56.0494 4534.1 16
57.0334 3024.5 10
59.049 7859.3 28
60.0206 7405.5 26
60.0442 2818.4 10
63.0229 15730.9 56
64.0307 7202.6 26
65.0386 276637.7 999
67.0543 26900.8 97
68.0494 2438.2 8
75.0227 2067.3 7
76.0308 17106.6 61
77.0385 33719.3 121
78.0338 22304.2 80
78.0464 26318.9 95
79.0417 9046.5 32
79.0542 53636.2 193
80.0494 3788.8 13
81.0336 8010.9 28
90.034 3587.6 12
91.0417 33184.1 119
91.0543 3084.2 11
92.0495 194081.4 700
93.0337 3970.4 14
93.0573 10229.5 36
94.0412 8628.8 31
94.065 8956.7 32
95.0492 105088.3 379
96.0444 73790.2 266
104.0495 84697.2 305
105.0448 61588.6 222
106.0652 130314.7 470
110.06 2485.5 8
118.0525 3365.3 12
119.0606 8019.9 28
120.0445 133984.2 483
130.0407 2240.8 8
131.0609 2302.7 8
137.0472 26402.4 95
143.0595 1892.4 6
146.0716 2490.8 8
158.0714 2746.8 9
//
