ACCESSION: MSBNK-BAFG-CSL23111019197
RECORD_TITLE: Topramezone; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Topramezone
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₆H₁₇N₃O₅S
CH$EXACT_MASS: 363.0889
CH$SMILES: CC1=C(C=CC(=C1C2=NOCC2)S(=O)(=O)C)C(=O)C3=CNN(C3=O)C
CH$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/h4-5,8,17H,6-7H2,1-3H3
CH$LINK: CAS 210631-68-8
CH$LINK: INCHIKEY BPPVUXSMLBXYGG-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.915 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 362.0816
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0019-2961000000-886d8afe8dfc18532ade
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  41.9976 2 48
  63.961 6.8 165
  65.9981 3 73
  78.9838 11.4 277
  82.0157 2.1 51
  97.0387 17.8 433
  102.0344 0.8 19
  103.04 0.5 12
  114.0339 1.1 26
  115.0426 24 584
  116.0533 9.9 241
  121.0094 0.6 14
  124.027 0.9 21
  128.0513 0.7 17
  129.058 6.6 160
  130.0648 21.5 523
  131.0374 16.3 397
  132.0428 1.2 29
  140.0341 0.5 12
  140.049 1.3 31
  142.0308 0.6 14
  142.0604 0.4 9
  144.0503 0.4 9
  144.0804 0.7 17
  145.0526 1.2 29
  149.0061 0.8 19
  153.046 0.5 12
  155.0209 0.5 12
  156.0527 0.5 12
  157.0624 0.6 14
  158.0586 3.4 82
  163.0236 3.2 77
  167.0498 0.5 12
  168.042 1.6 38
  170.0589 0.5 12
  179.0127 26.5 645
  180.0272 10.3 250
  181.043 4 97
  182.0145 0.6 14
  182.0425 0.8 19
  183.0386 0.6 14
  184.035 1.2 29
  184.0518 1 24
  192.0105 0.8 19
  194.0269 27.1 660
  195.0011 1.3 31
  195.0597 0.6 14
  197.0385 1.5 36
  198.0533 1 24
  198.0731 0.5 12
  208.0159 0.9 21
  208.0432 1 24
  209.0131 1 24
  209.0534 0.6 14
  210.0203 7.7 187
  210.0663 0.7 17
  211.0444 0.7 17
  211.0856 0.5 12
  212.0614 0.5 12
  214.0727 1.6 38
  223.0428 1.1 26
  224.0799 0.6 14
  225.0641 1.9 46
  226.0637 1.9 46
  227.0427 0.7 17
  227.0677 0.7 17
  228.0915 1.5 36
  236.0447 0.5 12
  237.0523 1.2 29
  238.0629 13.3 324
  239.0693 41 999
  240.0368 0.7 17
  240.0771 5.4 131
  242.0101 1.1 26
  252.0616 0.5 12
  252.0783 1.1 26
  252.096 0.5 12
  253.0816 3.4 82
  254.0599 12.9 314
  254.0924 1.2 29
  254.1139 0.4 9
  255.0654 15 365
  260.0252 0.8 19
  260.0418 0.6 14
  282.083 0.6 14
  282.1064 0.5 12
  289.0376 1.5 36
  318.0511 8.2 199
  334.0474 15.5 377
  362.0737 0.4 9
//