MassBank Record: EA014806



 Cyprodinil; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA014806
RECORD_TITLE: Cyprodinil; LC-ESI-ITFT; MS2; CE: 75%; 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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$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-3960000000-a124b587828c84b2b65b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0385 C5H5+ 1 65.0386 -0.87 67.0542 C5H7+ 1 67.0542 -0.7 68.0495 C4H6N+ 1 68.0495 0.36 77.0386 C6H5+ 1 77.0386 -0.22 79.0543 C6H7+ 1 79.0542 0.42 80.0495 C5H6N+ 1 80.0495 0.05 81.0699 C6H9+ 1 81.0699 0.66 82.065 C5H8N+ 1 82.0651 -1.41 83.0601 C4H7N2+ 1 83.0604 -3.43 84.0808 C5H10N+ 1 84.0808 0.88 91.0542 C7H7+ 1 91.0542 0.04 92.0495 C6H6N+ 1 92.0495 0.26 92.062 C7H8+ 1 92.0621 -0.45 93.0573 C6H7N+ 1 93.0573 0.32 94.0649 C6H8N+ 1 94.0651 -2.29 104.0497 C7H6N+ 1 104.0495 2.35 105.0447 C6H5N2+ 1 105.0447 -0.71 106.0652 C7H8N+ 1 106.0651 0.23 107.0732 C7H9N+ 1 107.073 2.14 108.0684 C6H8N2+ 1 108.0682 1.67 108.0808 C7H10N+ 1 108.0808 0.32 109.0761 C6H9N2+ 1 109.076 0.87 109.0886 C7H11N+ 1 109.0886 -0.28 110.0602 C6H8NO+ 1 110.06 1.54 116.0496 C8H6N+ 1 116.0495 1.24 117.0446 C7H5N2+ 1 117.0447 -0.81 117.0573 C8H7N+ 1 117.0573 0.17 118.0526 C7H6N2+ 1 118.0525 0.34 118.0651 C8H8N+ 1 118.0651 -0.13 119.0604 C7H7N2+ 1 119.0604 -0.04 123.0918 C7H11N2+ 1 123.0917 1.26 124.0756 C7H10NO+ 1 124.0757 -0.97 128.0495 C9H6N+ 1 128.0495 -0.04 130.0651 C9H8N+ 1 130.0651 -0.35 131.0604 C8H7N2+ 1 131.0604 0.42 132.0682 C8H8N2+ 1 132.0682 -0.38 133.076 C8H9N2+ 1 133.076 -0.19 134.0599 C8H8NO+ 1 134.06 -1.2 142.0653 C10H8N+ 1 142.0651 0.95 143.0604 C9H7N2+ 1 143.0604 0.46 144.0559 C8H6N3+ 1 144.0556 1.85 144.0808 C10H10N+ 1 144.0808 0.17 145.076 C9H9N2+ 1 145.076 -0.24 149.0715 C8H9N2O+ 1 149.0709 3.56 157.0762 C10H9N2+ 1 157.076 1.18 159.0917 C10H11N2+ 1 159.0917 -0.09 167.0728 C12H9N+ 1 167.073 -0.78 168.068 C11H8N2+ 1 168.0682 -1.13 168.081 C12H10N+ 1 168.0808 1.39 169.0763 C11H9N2+ 1 169.076 1.45 170.0836 C11H10N2+ 1 170.0838 -1.29 171.0915 C11H11N2+ 1 171.0917 -0.79 181.0762 C12H9N2+ 1 181.076 1.13 182.084 C12H10N2+ 1 182.0838 0.77 184.0872 C11H10N3+ 1 184.0869 1.56 185.1073 C12H13N2+ 1 185.1073 -0.24 191.0727 C14H9N+ 1 191.073 -1.26 193.0762 C13H9N2+ 1 193.076 0.91 194.084 C13H10N2+ 1 194.0838 0.57 197.095 C12H11N3+ 1 197.0947 1.48 198.1029 C12H12N3+ 1 198.1026 1.5 206.0829 C14H10N2+ 1 206.0838 -4.75 207.0917 C14H11N2+ 1 207.0917 0.36 208.0995 C14H12N2+ 1 208.0995 -0.19 209.1074 C14H13N2+ 1 209.1073 0.46 210.1025 C13H12N3+ 1 210.1026 -0.45 211.1101 C13H13N3+ 1 211.1104 -1.37 224.1185 C14H14N3+ 1 224.1182 1.32 226.1344 C14H16N3+ 1 226.1339 2.19 PK$NUM_PEAK: 69 PK$PEAK: m/z int. rel.int. 65.0385 323254.5 31 67.0542 305139.3 29 68.0495 178233.5 17 77.0386 288654.5 28 79.0543 397405.5 38 80.0495 225616.5 21 81.0699 304174.8 29 82.065 160098.6 15 83.0601 58984.4 5 84.0808 129999.3 12 91.0542 977329.7 95 92.0495 733819.8 71 92.062 102504 9 93.0573 2504269 243 94.0649 152413.2 14 104.0497 194581.3 18 105.0447 115439 11 106.0652 1319544.9 128 107.0732 60105.6 5 108.0684 309825 30 108.0808 2873095.2 279 109.0761 218681.6 21 109.0886 69416.6 6 110.0602 94473.6 9 116.0496 348547.2 33 117.0446 57494.8 5 117.0573 234531.5 22 118.0526 930765.5 90 118.0651 452322.6 44 119.0604 1374578.6 133 123.0918 198786.3 19 124.0756 107653.2 10 128.0495 48597 4 130.0651 38083.3 3 131.0604 318696.1 31 132.0682 576372.7 56 133.076 1519348.4 147 134.0599 101516.4 9 142.0653 178253.3 17 143.0604 564886.8 55 144.0559 70753 6 144.0808 841864.5 81 145.076 272956.5 26 149.0715 64035.3 6 157.0762 93352.4 9 159.0917 435430.8 42 167.0728 238902.4 23 168.068 176665.8 17 168.081 266044 25 169.0763 194099.3 18 170.0836 69112.3 6 171.0915 70826.1 6 181.0762 82691.4 8 182.084 156884 15 184.0872 641458.5 62 185.1073 485016.7 47 191.0727 51481.9 5 193.0762 228675.1 22 194.084 617540.4 60 197.095 149842.8 14 198.1029 166346 16 206.0829 42735.3 4 207.0917 211420.2 20 208.0995 195452.1 19 209.1074 772274.2 75 210.1025 1214888.7 118 211.1101 277485.7 27 224.1185 218490.7 21 226.1344 10256427.7 999 //