ACCESSION: MSBNK-Eawag-EA274111
RECORD_TITLE: Propazine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2741

CH$NAME: Propazine
CH$NAME: 6-chloranyl-N2,N4-di(propan-2-yl)-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₆ClN₅
CH$EXACT_MASS: 229.1094
CH$SMILES: c1(nc(nc(n1)Cl)NC(C)C)NC(C)C
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$LINK: CHEMSPIDER 4768
CH$LINK: COMPTOX DTXSID3021196

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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 9.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 230.1173
MS$FOCUSED_ION: PRECURSOR_M/Z 230.1167
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0002-0900000000-4fb97e51e8e90f4b1f13
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9792 CHClN+ 1 61.9792 0.43
  68.0243 C2H2N3+ 1 68.0243 -0.05
  79.0058 CH4ClN2+ 1 79.0058 0.1
  104.001 C2H3ClN3+ 1 104.001 -0.01
  110.0461 C3H4N5+ 1 110.0461 -0.2
  110.0713 C5H8N3+ 1 110.0713 -0.22
  128.0567 C3H6N5O+ 2 128.0567 -0.2
  146.0228 C3H5ClN5+ 1 146.0228 0.28
  152.0928 C6H10N5+ 1 152.0931 -1.66
  172.0378 C5H7ClN5+ 1 172.0384 -3.66
  188.0698 C6H11ClN5+ 1 188.0697 0.16
  230.1169 C9H17ClN5+ 1 230.1167 0.7
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  61.9792 24957.9 3
  68.0243 584557.6 73
  79.0058 442833.2 56
  104.001 1112531.7 140
  110.0461 242868.3 30
  110.0713 32441.3 4
  128.0567 59859.6 7
  146.0228 7899655.7 999
  152.0928 41989.9 5
  172.0378 15541 1
  188.0698 3895385 492
  230.1169 750650.1 94
//