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MassBank Record: MSBNK-ACES_SU-AS000032

Atrazine-desethyl; LC-APCI-QFT; MS2; CE: Ramp 20%-70% (nominal); R=30000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-ACES_SU-AS000032
RECORD_TITLE: Atrazine-desethyl; 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$NAME: Atrazine-desethyl
CH$NAME: 6-chloro-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: Pesticide metabolites; Herbicides; Triazines
CH$FORMULA: C6H10ClN5
CH$EXACT_MASS: 187.0625
CH$SMILES: ClC=1N=C(N=C(N1)NC(C)C)N
CH$IUPAC: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)

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 10.646400
AC$CHROMATOGRAPHY: UOA_RTI 306.9600
AC$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$FOCUSED_ION: BASE_PEAK 186.05516
MS$FOCUSED_ION: PRECURSOR_M/Z 186.0552
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-000i-1900000000-173df1a7338c5920e985
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  55.37708 12328 13
  57.58214 10484 11
  59.70354 11285 12
  63.96255 39970 41
  64.97023 35763 37
  66.00987 138279 142
  67.78496 13248 14
  69.46614 9906 10
  70.13809 12757 13
  89.60378 12108 12
  91.55872 13137 14
  110.02621 12908 13
  112.0034 16895 17
  125.09824 9578 10
  126.299 13934 14
  129.40868 9968 10
  139.03673 29469 30
  141.09122 14778 15
  142.05251 9450 10
  150.07849 316806 326
  151.08215 18531 19
  154.0139 16865 17
  167.03166 14053 14
  185.03911 131230 135
  185.07289 23664 24
  185.08472 17676 18
  185.09721 34253 35
  185.11682 47656 49
  185.12019 49337 51
  185.15366 76812 79
  185.15637 73611 76
  185.99797 32543 34
  186.05516 969711 999
  186.06607 15921 16
  186.15874 13610 14
  187.03876 14857 15
  187.05936 62602 64
  187.07515 19530 20
  187.09575 20034 21
  187.13284 23467 24
  188.05336 195354 201
//

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