ACCESSION: MSBNK-Eawag-EA014804
RECORD_TITLE: Cyprodinil; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [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 7500
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$SPLASH: splash10-004i-0090000000-2d15c5dd9f21ee25a8b4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0573 C6H7N+ 1 93.0573 -0.22
  108.0808 C7H10N+ 1 108.0808 0.22
  119.0606 C7H7N2+ 1 119.0604 1.64
  133.0759 C8H9N2+ 1 133.076 -1.24
  144.0807 C10H10N+ 1 144.0808 -0.53
  185.1073 C12H13N2+ 1 185.1073 -0.03
  209.1066 C14H13N2+ 1 209.1073 -3.66
  210.1028 C13H12N3+ 1 210.1026 1.12
  211.111 C13H13N3+ 1 211.1104 2.71
  224.1185 C14H14N3+ 1 224.1182 1.37
  226.134 C14H16N3+ 1 226.1339 0.73
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  93.0573 49624.5 1
  108.0808 275291.4 6
  119.0606 68182.4 1
  133.0759 230403.6 5
  144.0807 121167.9 2
  185.1073 179341.1 4
  209.1066 113024.1 2
  210.1028 60782.4 1
  211.111 51153.3 1
  224.1185 72572.7 1
  226.134 43812551.8 999
//