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MassBank Record: MSBNK-ACES_SU-AS000033

Atrazine-desethyl-2-hydroxy; 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-AS000033
RECORD_TITLE: Atrazine-desethyl-2-hydroxy; 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$NAME: Atrazine-desethyl-2-hydroxy
CH$NAME: 6-amino-4-(propan-2-ylamino)-1H-1,3,5-triazin-2-one
CH$COMPOUND_CLASS: Pesticide metabolites; Herbicides; Triazines
CH$FORMULA: C6H11N5O
CH$EXACT_MASS: 169.0964
CH$SMILES: O=C1N=C(N=C(N)N1)NC(C)C
CH$IUPAC: InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12)

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 6.566000
AC$CHROMATOGRAPHY: UOA_RTI 72.6700
AC$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$FOCUSED_ION: BASE_PEAK 126.03123
MS$FOCUSED_ION: PRECURSOR_M/Z 168.0894
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-0ufr-1900000000-0bf4e7d0910a63e36098
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  57.03441 34705 22
  65.00163 25641 17
  65.00339 156160 101
  67.03018 36013 23
  83.03641 69277 45
  83.06158 426459 275
  84.02048 74219 48
  84.06482 21014 14
  86.15921 17229 11
  94.93623 74834 48
  95.02466 93780 61
  95.02579 77925 50
  96.03307 180933 117
  97.02899 94123 61
  97.03027 95599 62
  97.06529 14056 9
  100.96738 1543760 997
  100.96806 1445606 933
  101.96744 71587 46
  110.0361 66726 43
  125.08356 531727 343
  125.09651 30118 19
  125.09801 32043 21
  126.02725 25488 16
  126.03123 1547353 999
  126.04262 63725 41
  126.08669 33732 22
  136.00351 18872 12
  140.04639 178770 115
  146.97052 92067 59
  167.03653 9306 6
  167.06058 17337 11
  167.07303 32051 21
  167.10925 14387 9
  167.97643 42618 28
  168.02872 16846 11
  168.08894 944173 610
  168.972 220330 142
  169.01622 63330 41
  169.06635 28190 18
  169.08524 77808 50
  169.0932 52888 34
  169.12241 24448 16
//

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