ACCESSION: MSBNK-LCSB-LU046054
RECORD_TITLE: Topramezone; LC-ESI-QFT; MS2; CE: 60; 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 3168
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3166
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 460063.5874023
MS$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$SPLASH: splash10-01rw-6920000000-560c1578863afeec6141
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9624 O2S- 1 63.9624 -0.24
65.9985 C3NO- 1 65.9985 -0.06
78.9859 CH3O2S- 1 78.9859 0.31
82.0173 C3H2N2O- 1 82.0173 0.58
97.0408 C4H5N2O- 1 97.0407 0.62
115.0551 C9H7- 2 115.0553 -1.95
116.0505 C8H6N- 3 116.0506 -1.01
130.0662 C9H8N- 3 130.0662 -0.44
131.0377 C8H5NO- 3 131.0377 0.12
132.0453 C8H6NO- 3 132.0455 -1.47
133.0293 C8H5O2- 3 133.0295 -1.28
147.0327 C8H5NO2- 3 147.0326 0.9
158.0612 C10H8NO- 3 158.0611 0.1
168.0452 C11H6NO- 4 168.0455 -1.92
179.0047 C8H5NO2S- 1 179.0046 0.06
179.0169 C9H7O2S- 2 179.0172 -1.92
181.0405 C11H5N2O- 3 181.0407 -1.46
194.028 C9H8NO2S- 2 194.0281 -0.42
210.023 C9H8NO3S- 3 210.023 -0.21
238.062 C13H8N3O2- 4 238.0622 -0.97
240.078 C13H10N3O2- 5 240.0779 0.58
254.0572 C13H8N3O3- 3 254.0571 0.39
256.0734 C13H10N3O3- 3 256.0728 2.43
334.0503 C14H12N3O5S- 1 334.0503 -0.02
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
63.9624 18235.5 627
65.9985 4111.2 141
78.9859 21892.9 753
82.0173 1944.5 66
97.0408 29015.2 999
115.0551 2776.9 95
116.0505 6843.3 235
130.0662 28569 983
131.0377 5781.1 199
132.0453 1692.5 58
133.0293 4036.7 138
147.0327 8556.5 294
158.0612 2683.9 92
168.0452 2097.3 72
179.0047 6180.9 212
179.0169 14234 490
181.0405 4606.9 158
194.028 20153.2 693
210.023 6561.1 225
238.062 5603.9 192
240.078 5085.1 175
254.0572 11052.5 380
256.0734 2993.5 103
334.0503 4764.3 164
//
