ACCESSION: MSBNK-Eawag_Additional_Specs-ET310206
RECORD_TITLE: SMZ-Pt; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0ac0-3900000000-9fa8c1ddd61c1f72c1b5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0336 C3H4N+ 1 54.0338 -4.46
79.029 C4H3N2+ 1 79.0291 -0.31
81.0446 C4H5N2+ 1 81.0447 -1.73
106.04 C5H4N3+ 1 106.04 0.07
107.0481 C5H5N3+ 1 107.0478 2.45
108.0557 C5H6N3+ 1 108.0556 0.97
116.0495 C8H6N+ 1 116.0495 0.2
124.0504 C5H6N3O+ 1 124.0505 -1.01
139.0979 C6H11N4+ 2 139.0978 0.32
142.0532 C9H6N2+ 2 142.0525 4.75
143.0603 C9H7N2+ 2 143.0604 -0.8
155.0602 C10H7N2+ 2 155.0604 -1.28
168.0555 C4H12N2O3S+ 3 168.0563 -4.64
170.0712 C10H8N3+ 3 170.0713 -0.58
195.0661 C11H7N4+ 3 195.0665 -2.08
196.052 C13H8O2+ 3 196.0519 0.39
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
54.0336 2698.9 110
79.029 16315.8 667
81.0446 21273.3 869
106.04 24435.9 999
107.0481 2623.2 107
108.0557 17405.3 711
116.0495 1797.7 73
124.0504 22522.3 920
139.0979 1737.3 71
142.0532 2132.8 87
143.0603 3868.1 158
155.0602 2501.4 102
168.0555 2917 119
170.0712 3707.9 151
195.0661 3765.2 153
196.052 1759.8 71
//
