ACCESSION: MSBNK-Eawag-EQ00274103
RECORD_TITLE: 2,4-Bis(isopropylamino)-6-chloro-1,3,5-triazine; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 2741
CH$NAME: 2,4-Bis(isopropylamino)-6-chloro-1,3,5-triazine
CH$NAME: Propazine
CH$NAME: 6-chloro-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H16ClN5
CH$EXACT_MASS: 229.1094232
CH$SMILES: CC(C)NC1=NC(NC(C)C)=NC(Cl)=N1
CH$IUPAC: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)
CH$LINK: CAS 139-40-2
CH$LINK: CHEBI 38067
CH$LINK: KEGG C14312
CH$LINK: PUBCHEM CID:4937
CH$LINK: INCHIKEY WJNRPILHGGKWCK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4768
AC$INSTRUMENT: Q Exactive Plus
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.706 min
MS$FOCUSED_ION: BASE_PEAK 230.1169
MS$FOCUSED_ION: PRECURSOR_M/Z 230.1167
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1171239341.19
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-000j-0910000000-d5fd758dc4aa152f8c3b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0243 C2H2N3+ 1 68.0243 0.23
  79.0058 CH4ClN2+ 1 79.0058 0.17
  104.001 C2H3ClN3+ 1 104.001 0.23
  110.0462 C3H4N5+ 1 110.0461 0.38
  110.0715 C5H8N3+ 1 110.0713 1.71
  146.0228 C3H5ClN5+ 1 146.0228 0.26
  188.0697 C6H11ClN5+ 1 188.0697 -0.13
  230.1167 C9H17ClN5+ 1 230.1167 0.05
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  68.0243 8852979 40
  79.0058 7851234.5 35
  104.001 23646278 108
  110.0462 6540136 29
  110.0715 6489887 29
  146.0228 209514448 959
  188.0697 218141264 999
  230.1167 79581880 364
//
