ACCESSION: MSBNK-ACES_SU-AS000031
RECORD_TITLE: Atrazine-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$NAME: Atrazine-2-hydroxy
CH$NAME: 4-(ethylamino)-6-(propan-2-ylamino)-1H-1,3,5-triazin-2-one
CH$COMPOUND_CLASS: Pesticide metabolites; Herbicides; Triazines
CH$FORMULA: C₈H₁₅N₅O
CH$EXACT_MASS: 197.1277
CH$SMILES: O=C1N=C(N=C(N1)NC(C)C)NCC
CH$IUPAC: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)

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 11.503700
AC$CHROMATOGRAPHY: UOA_RTI 356.1800
AC$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$FOCUSED_ION: BASE_PEAK 196.12010
MS$FOCUSED_ION: PRECURSOR_M/Z 196.1206
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-0002-2900000000-f97caa30344a0445a6bc
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  65.99864 37960 12
  67.03026 107812 34
  69.04597 347996 110
  83.03641 34013 11
  83.0616 716758 226
  84.06483 23848 8
  107.01279 18898 6
  111.06754 187694 59
  125.08359 191194 60
  154.0621 196728 62
  154.07314 271816 86
  168.08897 114460 36
  195.04364 20044 6
  195.13907 42354 13
  195.91351 175248 55
  196.02873 35997 11
  196.1201 3162044 999
  196.91672 17327 5
  196.98384 46998 15
  197.06845 26595 8
  197.12415 254052 80
  197.91008 149079 47
//