MassBank Record: EA014811



 Cyprodinil; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA014811
RECORD_TITLE: Cyprodinil; 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 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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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 9.4 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-0290000000-b6d9ca82e7d5916c4497 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0387 C5H5+ 1 65.0386 1.59 67.0543 C5H7+ 1 67.0542 0.94 68.0496 C4H6N+ 1 68.0495 1.24 77.0386 C6H5+ 1 77.0386 -0.09 79.0543 C6H7+ 1 79.0542 0.67 80.0495 C5H6N+ 1 80.0495 0.55 81.0699 C6H9+ 1 81.0699 0.29 82.0653 C5H8N+ 1 82.0651 1.64 84.0807 C5H10N+ 1 84.0808 -1.38 91.0543 C7H7+ 1 91.0542 0.7 92.0496 C6H6N+ 1 92.0495 1.13 92.0624 C7H8+ 1 92.0621 3.46 93.0574 C6H7N+ 1 93.0573 0.75 94.0647 C6H8N+ 1 94.0651 -4.42 104.0495 C7H6N+ 1 104.0495 0.62 106.0652 C7H8N+ 1 106.0651 0.51 107.0605 C6H7N2+ 1 107.0604 0.98 107.0733 C7H9N+ 1 107.073 3.54 108.0682 C6H8N2+ 1 108.0682 0.28 108.0809 C7H10N+ 1 108.0808 0.78 109.0761 C6H9N2+ 1 109.076 0.32 109.0886 C7H11N+ 1 109.0886 -0.28 116.0496 C8H6N+ 1 116.0495 1.42 117.0572 C8H7N+ 1 117.0573 -0.6 118.0525 C7H6N2+ 1 118.0525 -0.5 118.0652 C8H8N+ 1 118.0651 0.97 119.0605 C7H7N2+ 1 119.0604 0.72 123.0917 C7H11N2+ 1 123.0917 -0.04 124.076 C7H10NO+ 1 124.0757 2.82 131.0605 C8H7N2+ 1 131.0604 0.8 132.0684 C8H8N2+ 1 132.0682 1.37 133.0761 C8H9N2+ 1 133.076 0.64 134.0603 C8H8NO+ 1 134.06 1.86 142.0655 C10H8N+ 1 142.0651 2.63 143.0605 C9H7N2+ 1 143.0604 1.16 144.0809 C10H10N+ 1 144.0808 0.58 145.0761 C9H9N2+ 1 145.076 0.52 151.0869 C8H11N2O+ 1 151.0866 1.79 158.0967 C11H12N+ 1 158.0964 2.05 159.0918 C10H11N2+ 1 159.0917 0.79 167.0734 C12H9N+ 1 167.073 2.75 168.0679 C11H8N2+ 1 168.0682 -1.78 168.0809 C12H10N+ 1 168.0808 0.92 169.0761 C11H9N2+ 1 169.076 0.21 171.091 C11H11N2+ 1 171.0917 -3.71 181.0761 C12H9N2+ 1 181.076 0.31 182.0969 C13H12N+ 1 182.0964 2.6 183.0801 C13H11O+ 1 183.0804 -1.92 183.0916 C12H11N2+ 1 183.0917 -0.24 184.0871 C11H10N3+ 1 184.0869 1.01 185.1075 C12H13N2+ 1 185.1073 1.16 193.0757 C13H9N2+ 1 193.076 -1.58 194.0838 C13H10N2+ 1 194.0838 -0.36 197.0948 C12H11N3+ 1 197.0947 0.46 198.1032 C12H12N3+ 1 198.1026 3.11 199.1104 C12H13N3+ 1 199.1104 0.01 207.0916 C14H11N2+ 1 207.0917 -0.36 208.0993 C14H12N2+ 1 208.0995 -0.86 209.1074 C14H13N2+ 1 209.1073 0.17 210.1027 C13H12N3+ 1 210.1026 0.36 211.1105 C13H13N3+ 1 211.1104 0.53 224.1185 C14H14N3+ 1 224.1182 1.23 226.1341 C14H16N3+ 1 226.1339 0.87 PK$NUM_PEAK: 63 PK$PEAK: m/z int. rel.int. 65.0387 70641 2 67.0543 91879.1 3 68.0496 38944.2 1 77.0386 50657.1 1 79.0543 78405 2 80.0495 48120.7 1 81.0699 66640.7 2 82.0653 79393.9 3 84.0807 37999.3 1 91.0543 287155.7 10 92.0496 239745.3 9 92.0624 44205.2 1 93.0574 574342.7 21 94.0647 32843.4 1 104.0495 40054.2 1 106.0652 435666.7 16 107.0605 29176.8 1 107.0733 29381.6 1 108.0682 93023.2 3 108.0809 1626704.6 61 109.0761 107047.8 4 109.0886 54724.8 2 116.0496 99098.3 3 117.0572 58755.2 2 118.0525 190445.8 7 118.0652 250396.6 9 119.0605 541522.8 20 123.0917 188965.4 7 124.076 50402.4 1 131.0605 117039.8 4 132.0684 176113 6 133.0761 1042622.2 39 134.0603 47104.9 1 142.0655 49644.2 1 143.0605 183878.3 6 144.0809 708678.7 26 145.0761 182378.8 6 151.0869 40911.4 1 158.0967 44064.7 1 159.0918 288170.6 10 167.0734 53746 2 168.0679 47262.1 1 168.0809 143494.5 5 169.0761 128527.3 4 171.091 31152.8 1 181.0761 34479.1 1 182.0969 38510.1 1 183.0801 32934.6 1 183.0916 99187.6 3 184.0871 378029.8 14 185.1075 469449.9 17 193.0757 32606.6 1 194.0838 194983.9 7 197.0948 49286.6 1 198.1032 116025.2 4 199.1104 29355.7 1 207.0916 62385.8 2 208.0993 71684 2 209.1074 630095.9 23 210.1027 606695.1 23 211.1105 217899.6 8 224.1185 123935.5 4 226.1341 26334057.3 999 //