ACCESSION: MSBNK-Eawag_Additional_Specs-ET310352
RECORD_TITLE: SMZ-PtO; 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 Probable structure via diagnostic evidence, tentative identification (Level 2b)
COMMENT: ALGAE_TP_ID 3103
CH$NAME: SMZ-PtO
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H15N7O5S
CH$EXACT_MASS: 429.0855
CH$SMILES: CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(O)=N4)=O)=C4N=C3)C=C2)=O)=NO1
CH$IUPAC: InChI=1S/C17H15N7O5S/c1-9-6-13(23-29-9)24-30(27,28)12-4-2-10(3-5-12)18-7-11-8-19-15-14(20-11)16(25)22-17(26)21-15/h2-6,8,18H,7H2,1H3,(H,23,24)(H2,19,21,22,25,26)
CH$LINK: INCHIKEY
ZTEDFROSGMEYCI-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:133052790
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 16.803 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 428.0783
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$SPLASH: splash10-001i-0239200000-80dbb0eca843088f8ff5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
92.0503 C6H6N- 1 92.0506 -2.97
96.033 C4H4N2O- 1 96.0329 0.74
117.0453 C7H5N2- 1 117.0458 -4.65
122.0249 C6H4NO2- 2 122.0248 1.54
146.072 C8H8N3- 2 146.0724 -2.24
155.0046 C6H5NO2S- 1 155.0046 -0.55
156.0125 C6H6NO2S- 1 156.0125 0.06
159.9949 C4H4N2O3S- 2 159.9948 0.76
161.072 C9H9N2O- 2 161.072 0.01
163.0253 C4HN7O- 1 163.0248 3.06
175.0262 C7H3N4O2- 2 175.0261 0.46
176.0338 C7H4N4O2- 2 176.034 -0.89
177.0421 C7H5N4O2- 2 177.0418 1.66
187.0749 C10H9N3O- 2 187.0751 -1.21
188.0831 C10H10N3O- 2 188.0829 1.09
208.0244 C7H4N4O4- 2 208.0238 2.89
224.0951 C12H10N5- 2 224.0942 4.37
225.0793 C14H11NO2- 2 225.0795 -0.92
251.0365 C16H3N4- 3 251.0363 0.7
252.0448 C10H10N3O3S- 2 252.0448 -0.21
267.076 C13H9N5O2- 2 267.0762 -0.67
268.0839 C13H10N5O2- 2 268.084 -0.27
270.063 C12H8N5O3- 2 270.0633 -0.81
282.0873 C13H10N6O2- 2 282.0871 0.71
288.0559 C12H10N5O2S- 1 288.0561 -0.53
289.0396 C12H9N4O3S- 2 289.0401 -1.61
314.0352 C13H8N5O3S- 2 314.0353 -0.29
315.041 C16H5N5O3- 1 315.0398 3.98
332.0459 C13H10N5O4S- 2 332.0459 0.01
347.056 C13H11N6O4S- 1 347.0568 -2.18
384.0896 C16H14N7O3S- 1 384.0884 2.99
385.0701 C14H11N9O3S- 2 385.0711 -2.66
428.0786 C17H14N7O5S- 1 428.0783 0.7
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
92.0503 14717.8 8
96.033 2965.3 1
117.0453 2124.6 1
122.0249 21465.7 12
146.072 2992.9 1
155.0046 24007.8 13
156.0125 46027.8 26
159.9949 14536.9 8
161.072 16645.3 9
163.0253 2397.5 1
175.0262 10522.5 6
176.0338 336240.3 195
177.0421 4052.1 2
187.0749 4629.7 2
188.0831 12423.8 7
208.0244 8914.8 5
224.0951 9390 5
225.0793 2740.1 1
251.0365 15128.2 8
252.0448 75002 43
267.076 98420.4 57
268.0839 186104.6 108
270.063 13176.3 7
282.0873 44802 26
288.0559 153985.2 89
289.0396 14517.1 8
314.0352 19267.9 11
315.041 16937.3 9
332.0459 1714522.1 999
347.056 2823.2 1
384.0896 2766.8 1
385.0701 2897.5 1
428.0786 497062.2 289
//
