ACCESSION: MSBNK-ACES_SU-AS000099
RECORD_TITLE: Cyanazine; 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$NAME: Cyanazine
CH$NAME: 2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methylpropanenitrile
CH$COMPOUND_CLASS: Pesticides; Herbicides; Triazines
CH$FORMULA: C₉H₁₃ClN₆
CH$EXACT_MASS: 240.0890
CH$SMILES: CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N
CH$IUPAC: InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)

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 POSITIVE
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 12.465500
AC$CHROMATOGRAPHY: UOA_RTI 436.5100
AC$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$FOCUSED_ION: BASE_PEAK 255.06487
MS$FOCUSED_ION: PRECURSOR_M/Z 241.0961
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-0006-2290000000-37a543784b67aaffa9b7
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  61.97963 211588 11
  68.02437 1679897 89
  71.06047 1641380 87
  79.00547 681774 36
  83.06073 792871 42
  96.05561 1843829 98
  104.00134 2904356 154
  119.0372 575760 31
  132.03247 1495639 79
  136.08685 488853 26
  146.02344 275814 15
  173.05885 191391 10
  174.05458 359559 19
  214.08513 6164624 327
  241.09697 18828544 999
//