ACCESSION: MSBNK-ACES_SU-AS000066
RECORD_TITLE: Simazine-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$NAME: Simazine-2-hydroxy
CH$NAME: 4,6-bis(ethylamino)-1H-1,3,5-triazin-2-one
CH$COMPOUND_CLASS: Pesticide metabolites; Herbicides; Triazines
CH$FORMULA: C₇H₁₃N₅O
CH$EXACT_MASS: 183.1120
CH$SMILES: O=C1N=C(N=C(N1)NCC)NCC
CH$IUPAC: InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13)

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 9.656400
AC$CHROMATOGRAPHY: UOA_RTI 270.7900
AC$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$FOCUSED_ION: BASE_PEAK 182.10497
MS$FOCUSED_ION: PRECURSOR_M/Z 182.1048
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-001i-1900000000-a8b26ad15e727d3aa8a0
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  67.03011 53550 26
  69.04605 909777 446
  70.04926 29600 15
  100.96712 40571 20
  111.06754 479440 235
  138.98833 32991 16
  154.07338 229597 113
  160.93433 163489 80
  178.01765 41656 20
  179.02135 34920 17
  180.0154 128387 63
  180.03094 30678 15
  180.03354 235866 116
  180.94032 51281 25
  180.98834 39195 19
  180.99095 42275 21
  181.01775 36916 18
  181.03767 164740 81
  181.99422 44709 22
  182.03113 669627 329
  182.10497 2035768 999
  183.03444 63816 31
  183.04373 24282 12
  183.11021 126732 62
  183.13782 33908 17
  183.14081 33748 17
//