ACCESSION: MSBNK-LCSB-LU046052
RECORD_TITLE: Topramezone; LC-ESI-QFT; MS2; CE: 30; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 460
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3178
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3176
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Topramezone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H17N3O5S
CH$EXACT_MASS: 363.0889
CH$SMILES: CN1N=CC(C(=O)C2=C(C)C(C3=NOCC3)=C(C=C2)S(C)(=O)=O)=C1O
CH$IUPAC: InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,21H,6-7H2,1-3H3
CH$LINK: CAS
210631-68-8
CH$LINK: INCHIKEY
IYMLUHWAJFXAQP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
11388586
AC$INSTRUMENT: Q Exactive Orbitrap (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
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.785 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 200.0387
MS$FOCUSED_ION: PRECURSOR_M/Z 362.0816
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 500510.6850586
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-03yi-0009000000-164f78f8d09cf7e02997
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
78.986 CH3O2S- 1 78.9859 0.7
97.0406 C4H5N2O- 1 97.0407 -0.96
130.066 C9H8N- 3 130.0662 -1.85
147.0323 C8H5NO2- 3 147.0326 -1.69
194.0281 C9H8NO2S- 2 194.0281 -0.26
254.0937 C14H12N3O2- 4 254.0935 0.84
282.0887 C15H12N3O3- 2 282.0884 0.9
318.0553 C14H12N3O4S- 2 318.0554 -0.38
332.0715 C15H14N3O4S- 1 332.0711 1.23
334.0505 C14H12N3O5S- 1 334.0503 0.44
362.0817 C16H16N3O5S- 1 362.0816 0.21
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
78.986 7960.8 51
97.0406 3340.4 21
130.066 3474 22
147.0323 2526 16
194.0281 26655.1 173
254.0937 2764.2 17
282.0887 2681.1 17
318.0553 77413.9 503
332.0715 7422.6 48
334.0505 135444.5 880
362.0817 153741.1 999
//
