ACCESSION: MSBNK-Eawag_Additional_Specs-ET310203
RECORD_TITLE: SMZ-Pt; LC-ESI-QFT; MS2; CE: 45%; 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 3102
CH$NAME: SMZ-Pt
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H16N8O4S
CH$EXACT_MASS: 428.1015
CH$SMILES: CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(N)=N4)=O)=C4N=C3)C=C2)=O)=NO1
CH$IUPAC: InChI=1S/C17H16N8O4S/c1-9-6-13(24-29-9)25-30(27,28)12-4-2-10(3-5-12)19-7-11-8-20-15-14(21-11)16(26)23-17(18)22-15/h2-6,8,19H,7H2,1H3,(H,24,25)(H3,18,20,22,23,26)
CH$LINK: INCHIKEY
LVUVWJASQQPDSL-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:137195719
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 16.780 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 164.9846
MS$FOCUSED_ION: PRECURSOR_M/Z 429.1088
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$SPLASH: splash10-004i-0970000000-be53422ba107b8167f2e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0649 C4H8N+ 1 70.0651 -3.18
108.0556 C5H6N3+ 1 108.0556 -0.02
117.9705 CN3O2S+ 1 117.9706 -0.44
170.0714 C10H8N3+ 3 170.0713 0.86
176.0567 C7H6N5O+ 2 176.0567 -0.11
177.0648 C7H7N5O+ 2 177.0645 1.38
194.0683 C9H10N2O3+ 2 194.0686 -1.29
195.067 C11H7N4+ 3 195.0665 2.45
197.0824 C11H9N4+ 3 197.0822 1.23
222.0776 C12H8N5+ 3 222.0774 0.79
224.0922 C12H10N5+ 3 224.0931 -3.82
238.0727 C6H14N4O4S+ 4 238.073 -1.17
240.0876 C4H14N7O3S+ 4 240.0873 1.22
250.072 C13H8N5O+ 4 250.0723 -1.2
267.0987 C13H11N6O+ 3 267.0989 -0.83
283.0938 C13H11N6O2+ 3 283.0938 0.12
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
70.0649 1918 16
108.0556 8932.2 76
117.9705 1873.3 16
170.0714 2077.1 17
176.0567 116533.7 999
177.0648 7759.3 66
194.0683 1990.1 17
195.067 3060.3 26
197.0824 7770.2 66
222.0776 17795.9 152
224.0922 6201.1 53
238.0727 2392.1 20
240.0876 33314.5 285
250.072 3295.2 28
267.0987 30868.5 264
283.0938 24465.1 209
//
