ACCESSION: MSBNK-Eawag-EQ417305
RECORD_TITLE: Cyprodinil-TP CGA 249287; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+
DATE: 2019.12.03
AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], M. Stravs [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2019
PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 4173

CH$NAME: Cyprodinil-TP CGA 249287
CH$NAME: 4-Cyclopropyl-6-methyl-2-pyrimidinamine
CH$NAME: 4-cyclopropyl-6-methylpyrimidin-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₁N₃
CH$EXACT_MASS: 149.0953
CH$SMILES: CC1=NC(N)=NC(=C1)C1CC1
CH$IUPAC: InChI=1S/C8H11N3/c1-5-4-7(6-2-3-6)11-8(9)10-5/h4,6H,2-3H2,1H3,(H2,9,10,11)
CH$LINK: CAS 92238-61-4
CH$LINK: PUBCHEM CID:13672658
CH$LINK: INCHIKEY KPMMRZPKAYBHME-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14656075

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
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 2.394 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 150.1026
MS$FOCUSED_ION: PRECURSOR_M/Z 150.1026
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.1

PK$SPLASH: splash10-0uyi-4900000000-6160e876d0b01acc0032
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.55
  54.0339 C3H4N+ 1 54.0338 2.25
  65.0386 C5H5+ 1 65.0386 -0.13
  66.0338 C4H4N+ 1 66.0338 0.01
  67.0291 C3H3N2+ 1 67.0291 -0.3
  67.0416 C4H5N+ 1 67.0417 -0.91
  67.0542 C5H7+ 1 67.0542 -0.15
  68.0495 C4H6N+ 1 68.0495 0.08
  69.0447 C3H5N2+ 1 69.0447 -0.01
  78.0337 C5H4N+ 1 78.0338 -1.41
  79.0542 C6H7+ 1 79.0542 -0.09
  80.0495 C5H6N+ 1 80.0495 -0.27
  81.0572 C5H7N+ 1 81.0573 -1.03
  81.07 C6H9+ 1 81.0699 0.91
  82.0651 C5H8N+ 1 82.0651 -0.09
  83.0604 C4H7N2+ 1 83.0604 -0.27
  89.0384 C7H5+ 1 89.0386 -1.74
  91.0543 C7H7+ 1 91.0542 0.36
  92.0495 C6H6N+ 1 92.0495 0.08
  93.0573 C6H7N+ 1 93.0573 0.19
  94.0652 C6H8N+ 1 94.0651 0.38
  95.0604 C5H7N2+ 1 95.0604 -0.04
  104.0492 C7H6N+ 1 104.0495 -3.08
  105.0447 C6H5N2+ 1 105.0447 -0.44
  106.0651 C7H8N+ 1 106.0651 -0.06
  107.0603 C6H7N2+ 1 107.0604 -0.91
  107.0729 C7H9N+ 1 107.073 -0.08
  108.0557 C5H6N3+ 1 108.0556 0.37
  108.0807 C7H10N+ 1 108.0808 -0.32
  109.0761 C6H9N2+ 1 109.076 0.38
  109.0878 C7H11N+ NA 109.0886 -7.69
  116.0495 C8H6N+ 1 116.0495 -0.07
  117.045 C7H5N2+ 1 117.0447 2.34
  117.0573 C8H7N+ 1 117.0573 0.1
  118.0525 C7H6N2+ 1 118.0525 -0.35
  122.0709 C6H8N3+ 1 122.0713 -2.67
  123.0792 C6H9N3+ 1 123.0791 0.99
  123.0917 C7H11N2+ 1 123.0917 0.04
  131.0605 C8H7N2+ 1 131.0604 0.62
  132.0682 C8H8N2+ 1 132.0682 0.07
  133.076 C8H9N2+ 1 133.076 -0.24
  135.0793 C7H9N3+ 1 135.0791 1.76
  148.0868 C8H10N3+ 1 148.0869 -0.97
  149.0952 C8H11N3+ 1 149.0947 3.16
  150.1026 C8H12N3+ 1 150.1026 0.03
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  53.0386 1019920.1 5
  54.0339 503713 2
  65.0386 24322998 121
  66.0338 2390631.5 11
  67.0291 27597044 138
  67.0416 1551599.8 7
  67.0542 8872473 44
  68.0495 7929370.5 39
  69.0447 871784.6 4
  69.4477 961856.7 4
  78.0337 746246 3
  79.0542 15738374 78
  80.0495 9046922 45
  81.0572 696916.6 3
  81.07 6992690 34
  82.0651 6231265.5 31
  83.0604 19549608 97
  89.0384 2372677.2 11
  91.0543 11739013 58
  92.0495 30004912 150
  93.0448 1522714.5 7
  93.0573 40098996 200
  94.0652 1708206.2 8
  95.0492 1249944 6
  95.0604 12916189 64
  96.0446 2224742.5 11
  104.0492 919333 4
  105.0447 3113947.8 15
  106.0651 31758720 158
  107.0603 4235763.5 21
  107.0729 1504718.9 7
  108.0557 11808378 59
  108.0807 42704212 213
  109.0761 10571528 52
  109.0878 817041.9 4
  110.06 6278076 31
  116.0495 10725981 53
  117.045 2203652.2 11
  117.0573 1957690.2 9
  118.0525 63574560 318
  122.0709 2324244 11
  123.0792 1209078.1 6
  123.0917 1258502.4 6
  124.0757 4447949.5 22
  125.0708 668076.9 3
  131.0605 5114898.5 25
  132.0682 28727726 143
  133.076 75593240 378
  134.0601 3789199.5 18
  135.0554 3244762.8 16
  135.0793 1366947 6
  148.0868 1664180.2 8
  149.0952 1014361.9 5
  150.1026 199604816 999
  151.0866 3523063.8 17
//