ACCESSION: MSBNK-Eawag-EA014810
RECORD_TITLE: Cyprodinil; LC-ESI-ITFT; MS2; CE: 45%; 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 148

CH$NAME: Cyprodinil
CH$NAME: (4-cyclopropyl-6-methyl-pyrimidin-2-yl)-phenyl-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₅N₃
CH$EXACT_MASS: 225.1260
CH$SMILES: c1ccccc1Nc1nc(C2CC2)cc(C)n1
CH$IUPAC: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)
CH$LINK: CAS 121552-61-2
CH$LINK: KEGG C10914
CH$LINK: PUBCHEM CID:86367
CH$LINK: INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 77885
CH$LINK: COMPTOX DTXSID1032359

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 9.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 226.1338
MS$FOCUSED_ION: PRECURSOR_M/Z 226.1339
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$SPLASH: splash10-004i-0090000000-93b094da23dbe116b3a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0574 C6H7N+ 1 93.0573 1.07
  106.0648 C7H8N+ 1 106.0651 -3.54
  108.0808 C7H10N+ 1 108.0808 0.04
  133.076 C8H9N2+ 1 133.076 -0.04
  144.0806 C10H10N+ 1 144.0808 -1.01
  159.0918 C10H11N2+ 1 159.0917 0.54
  184.0866 C11H10N3+ 1 184.0869 -1.6
  185.1074 C12H13N2+ 1 185.1073 0.62
  209.1077 C14H13N2+ 1 209.1073 1.94
  210.1024 C13H12N3+ 1 210.1026 -0.64
  211.1106 C13H13N3+ 1 211.1104 0.81
  226.1339 C14H16N3+ 1 226.1339 -0.02
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  93.0574 68215.1 1
  106.0648 39874.9 1
  108.0808 196391.6 5
  133.076 155941.3 3
  144.0806 104762.6 2
  159.0918 41792.5 1
  184.0866 72711.2 1
  185.1074 174044.3 4
  209.1077 114580.7 2
  210.1024 103235.6 2
  211.1106 66526.9 1
  226.1339 38976347.4 999
//