ACCESSION: MSBNK-Eawag_Additional_Specs-ET310205
RECORD_TITLE: SMZ-Pt; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0adi-1900000000-4942ebced2a6aa673f24
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.029 C4H3N2+ 1 79.0291 -0.41
81.0448 C4H5N2+ 1 81.0447 0.81
91.0578 C4H11S+ 1 91.0576 1.97
106.04 C5H4N3+ 1 106.04 -0.07
106.0653 C7H8N+ 1 106.0651 1.31
108.0554 C5H6N3+ 1 108.0556 -2.07
124.0505 C5H6N3O+ 1 124.0505 -0.7
133.0505 C6H5N4+ 1 133.0509 -2.6
143.0604 C9H7N2+ 3 143.0604 0.05
148.062 C6H6N5+ 2 148.0618 1.81
155.0603 C10H7N2+ 3 155.0604 -0.29
168.0567 C4H12N2O3S+ 2 168.0563 2.35
170.0711 C10H8N3+ 2 170.0713 -1.03
176.0566 C7H6N5O+ 2 176.0567 -0.54
177.065 CH13N4O4S+ 3 177.0652 -0.89
195.0665 C11H7N4+ 3 195.0665 -0.13
222.0774 C12H8N5+ 3 222.0774 0.03
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
79.029 9585.4 253
81.0448 19913.9 526
91.0578 2282.2 60
106.04 23196.5 613
106.0653 2480 65
108.0554 37773.4 999
124.0505 27038.7 715
133.0505 2452.8 64
143.0604 7389.1 195
148.062 3089.4 81
155.0603 3968.8 104
168.0567 2139.4 56
170.0711 8797.8 232
176.0566 21769.9 575
177.065 9418.6 249
195.0665 14944.8 395
222.0774 2847.3 75
//
