ACCESSION: MSBNK-ACES_SU-AS000034
RECORD_TITLE: Bentazon; LC-APCI-QFT; MS2; CE: Ramp 20%-70% (nominal); R=30000; [M-H]-
DATE: 2022.08.15
AUTHORS: ACESx, Jonathan W. Martin Group
LICENSE: CC BY
COPYRIGHT: Stockholm University, ACESx, Jonathan W. Martin Group (C) 2022
COMMENT: CONFIDENCE Standard Compound (Level 1)

CH$NAME: Bentazon
CH$NAME: 2,2-dioxo-3-propan-2-yl-1H-2lambda6,1,3-benzothiadiazin-4-one
CH$COMPOUND_CLASS: Pesticides; Herbicides; Triazines; Thiazides; Benzothiadiazines
CH$FORMULA: C₁₀H₁₂N₂O₃S
CH$EXACT_MASS: 240.0569
CH$SMILES: O=C1C=2C=CC=CC2NS(=O)(=O)N1C(C)C
CH$IUPAC: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3

AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-APCI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20%-70% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters; Acquity UPLC BEH C18, 2.1 x 100 mm, 1.7 um, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 4.2 min, 0/100 at 22 min, 0/100 at 25 min, 98/2 at 25.1 min, 98/2 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.45mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.372400
AC$CHROMATOGRAPHY: UOA_RTI 176.3900
AC$CHROMATOGRAPHY: SOLVENT A 1 mM ammonium fluoride in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH
AC$CHROMATOGRAPHY: COMMENT Coupled to online-solid-phase-extraction with Oasis® HLB (80 Å, 15 um, 2.1 x 20 mm, Waters) with a flow gradient of 98/2 at 0 min, 98/2 at 2.2 min, 0/0 at 4.2 min, 98/5 at 25.1 min, 98/2 at 30 with a flow rate of 0.5 mL/min

MS$FOCUSED_ION: BASE_PEAK 239.04985
MS$FOCUSED_ION: PRECURSOR_M/Z 239.0497
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-000i-0690000000-da1aa42e8c996b940782
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  70.46233 31892 5
  79.95747 126663 20
  105.03468 97909 16
  116.03827 50331 8
  117.04388 36017 6
  117.04559 211201 34
  117.04662 224141 36
  132.03337 1780649 287
  133.03635 130028 21
  133.04047 565252 91
  134.04434 63487 10
  145.04189 34325 6
  147.0817 54119 9
  175.08772 906143 146
  176.09084 72460 12
  195.99474 150071 24
  197.00301 1034806 167
  198.00562 77515 13
  214.23349 80570 13
  214.24738 48274 8
  239.04985 6190479 999
  240.0528 693655 112
  241.04451 163163 26
//