ACCESSION: MSBNK-Eawag-EA014814
RECORD_TITLE: Cyprodinil; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-004i-0490000000-660d822f8bfc799c77f3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 0.04
  79.0543 C6H7+ 1 79.0542 0.67
  80.0494 C5H6N+ 1 80.0495 -0.57
  91.0541 C7H7+ 1 91.0542 -1.06
  92.0495 C6H6N+ 1 92.0495 0.59
  93.0573 C6H7N+ 1 93.0573 -0.11
  94.0651 C6H8N+ 1 94.0651 0.15
  106.0651 C7H8N+ 1 106.0651 -0.15
  107.0604 C6H7N2+ 1 107.0604 0.24
  108.0682 C6H8N2+ 1 108.0682 0.1
  108.0808 C7H10N+ 1 108.0808 -0.05
  109.076 C6H9N2+ 1 109.076 -0.13
  116.0494 C8H6N+ 1 116.0495 -0.31
  117.0573 C8H7N+ 1 117.0573 -0.35
  118.0525 C7H6N2+ 1 118.0525 -0.25
  118.0651 C8H8N+ 1 118.0651 -0.3
  119.0603 C7H7N2+ 1 119.0604 -0.21
  123.0916 C7H11N2+ 1 123.0917 -0.36
  131.0603 C8H7N2+ 1 131.0604 -0.87
  132.0682 C8H8N2+ 1 132.0682 -0.22
  133.076 C8H9N2+ 1 133.076 -0.11
  142.0654 C10H8N+ 1 142.0651 1.65
  143.0603 C9H7N2+ 1 143.0604 -0.38
  144.0808 C10H10N+ 1 144.0808 0.03
  145.0759 C9H9N2+ 1 145.076 -0.65
  158.0964 C11H12N+ 1 158.0964 -0.48
  159.0917 C10H11N2+ 1 159.0917 -0.09
  167.0728 C12H9N+ 1 167.073 -0.96
  168.0807 C12H10N+ 1 168.0808 -0.21
  169.0762 C11H9N2+ 1 169.076 0.8
  170.0838 C11H10N2+ 1 170.0838 -0.47
  171.0918 C11H11N2+ 1 171.0917 0.85
  182.0965 C13H12N+ 1 182.0964 0.52
  183.0916 C12H11N2+ 1 183.0917 -0.52
  184.0869 C11H10N3+ 1 184.0869 -0.18
  185.1073 C12H13N2+ 1 185.1073 -0.3
  192.0809 C14H10N+ 1 192.0808 0.65
  194.0837 C13H10N2+ 1 194.0838 -0.57
  196.0867 C12H10N3+ 1 196.0869 -1.24
  197.0948 C12H11N3+ 1 197.0947 0.11
  198.1025 C12H12N3+ 1 198.1026 -0.17
  199.1232 C13H15N2+ 1 199.123 1.28
  208.099 C14H12N2+ 1 208.0995 -2.5
  209.1072 C14H13N2+ 1 209.1073 -0.41
  210.1025 C13H12N3+ 1 210.1026 -0.4
  211.1103 C13H13N3+ 1 211.1104 -0.37
  224.118 C14H14N3+ 1 224.1182 -0.87
  226.1339 C14H16N3+ 1 226.1339 -0.06
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  77.0386 19266.3 2
  79.0543 23333.1 2
  80.0494 24739.8 2
  91.0541 48871.3 5
  92.0495 52907.3 5
  93.0573 164731.8 17
  94.0651 26421.8 2
  106.0651 190627.6 20
  107.0604 25320.8 2
  108.0682 50886.8 5
  108.0808 598584.5 63
  109.076 115651.9 12
  116.0494 68961.1 7
  117.0573 29551 3
  118.0525 53657.9 5
  118.0651 204520.6 21
  119.0603 331676.7 35
  123.0916 181419.5 19
  131.0603 37566.5 3
  132.0682 70556.2 7
  133.076 760715 80
  142.0654 19999.3 2
  143.0603 45933.8 4
  144.0808 736980 78
  145.0759 74905.3 7
  158.0964 39286.5 4
  159.0917 305043.8 32
  167.0728 17778 1
  168.0807 131055.7 13
  169.0762 52786.2 5
  170.0838 18089.5 1
  171.0918 28014.9 2
  182.0965 48340.8 5
  183.0916 80623 8
  184.0869 244909.4 26
  185.1073 810731.7 86
  192.0809 25404.9 2
  194.0837 55042.8 5
  196.0867 55760.1 5
  197.0948 103580.6 11
  198.1025 193646.9 20
  199.1232 34106.4 3
  208.099 24722.5 2
  209.1072 547476.6 58
  210.1025 1039451.9 110
  211.1103 441531.6 46
  224.118 73360.9 7
  226.1339 9399839 999
//