ACCESSION: MSBNK-Eawag-EQ306203
RECORD_TITLE: Mepanipyrim; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3062

CH$NAME: Mepanipyrim
CH$NAME: (4-methyl-6-prop-1-ynyl-pyrimidin-2-yl)-phenyl-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₃N₃
CH$EXACT_MASS: 223.11095
CH$SMILES: n1c(C#CC)cc(nc1Nc2ccccc2)C
CH$IUPAC: InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17)
CH$LINK: CAS 110235-47-7
CH$LINK: KEGG C10919
CH$LINK: PUBCHEM CID:86296
CH$LINK: INCHIKEY CIFWZNRJIBNXRE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 77839
CH$LINK: COMPTOX DTXSID4042121

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 11.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 224.1188
MS$FOCUSED_ION: PRECURSOR_M/Z 224.1182
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 1.9.6

PK$SPLASH: splash10-00di-0290000000-eb88279f02b0bb9479fc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0388 C5H5+ 1 65.0386 2.97
  66.0339 C4H4N+ 1 66.0338 1.28
  77.0387 C6H5+ 1 77.0386 1.6
  79.0544 C6H7+ 1 79.0542 2.07
  80.0497 C5H6N+ 1 80.0495 2.55
  82.0653 C5H8N+ 1 82.0651 2.37
  90.034 C6H4N+ 1 90.0338 1.6
  93.0576 C6H7N+ 1 93.0573 2.68
  94.0653 C6H8N+ 1 94.0651 1.75
  95.0493 C6H7O+ 1 95.0491 1.67
  104.0497 C7H6N+ 1 104.0495 2.44
  105.0449 C6H5N2+ 1 105.0447 1.86
  106.0654 C7H8N+ 1 106.0651 2.3
  107.0607 C6H7N2+ 1 107.0604 3.04
  107.0733 C7H9N+ 1 107.073 3.08
  115.0545 C9H7+ 1 115.0542 2.12
  118.0653 C8H8N+ 1 118.0651 1.56
  119.0606 C7H7N2+ 1 119.0604 2.14
  121.0763 C7H9N2+ 1 121.076 2.03
  122.0601 C7H8NO+ 1 122.06 0.57
  124.076 C7H10NO+ 1 124.0757 2.41
  131.0607 C8H7N2+ 1 131.0604 2.33
  132.0685 C8H8N2+ 1 132.0682 2.12
  139.0869 C7H11N2O+ 1 139.0866 2.23
  142.0656 C10H8N+ 1 142.0651 3.27
  143.0608 C9H7N2+ 1 143.0604 2.69
  143.0733 C10H9N+ 1 143.073 2.16
  146.0718 C8H8N3+ 1 146.0713 3.67
  147.0795 C8H9N3+ 1 147.0791 2.8
  149.0712 C8H9N2O+ 1 149.0709 2.08
  156.0812 C11H10N+ 1 156.0808 2.78
  159.0923 C10H11N2+ 1 159.0917 3.62
  160.0761 C10H10NO+ 1 160.0757 2.25
  166.0654 C12H8N+ 1 166.0651 1.77
  167.0735 C12H9N+ 1 167.073 3.35
  168.0686 C11H8N2+ 1 168.0682 2.62
  174.0917 C11H12NO+ 1 174.0913 2.01
  180.0812 C13H10N+ 1 180.0808 2.41
  181.0764 C12H9N2+ 1 181.076 2.35
  182.0843 C12H10N2+ 1 182.0838 2.64
  183.0922 C12H11N2+ 1 183.0917 2.65
  184.0759 C12H10NO+ 1 184.0757 1.3
  184.0873 C11H10N3+ 1 184.0869 1.83
  184.1001 C12H12N2+ 1 184.0995 3.04
  192.0687 C13H8N2+ 1 192.0682 2.5
  195.0919 C13H11N2+ 1 195.0917 1.15
  196.0999 C13H12N2+ 1 196.0995 1.99
  197.1079 C13H13N2+ 1 197.1073 2.66
  205.077 C14H9N2+ 1 205.076 4.61
  206.0843 C14H10N2+ 1 206.0838 2.18
  207.0923 C14H11N2+ 1 207.0917 3.02
  208.0873 C13H10N3+ 1 208.0869 2
  208.0998 C14H12N2+ 1 208.0995 1.44
  209.0953 C13H11N3+ 1 209.0947 2.49
  222.1031 C14H12N3+ 1 222.1026 2.37
  223.111 C14H13N3+ 1 223.1104 2.69
  224.1187 C14H14N3+ 1 224.1182 2.17
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  65.0388 3726063.8 4
  66.0339 1562491.2 1
  77.0387 1748158.6 1
  79.0544 10491195.3 11
  80.0497 3443719.1 3
  82.0653 1970254.2 2
  90.034 2146297.9 2
  93.0576 1945059.5 2
  94.0653 7768887.3 8
  95.0493 3818277.3 4
  104.0497 12616244.8 14
  105.0449 1239736.9 1
  106.0654 48149917.3 54
  107.0607 3212065.2 3
  107.0733 2895468.3 3
  115.0545 2512376.9 2
  118.0653 1920258.6 2
  119.0606 6078760.4 6
  121.0763 16980121.1 19
  122.0601 1142791.1 1
  124.076 6850774.8 7
  131.0607 28765453 32
  132.0685 7084277.4 7
  139.0869 6736053 7
  142.0656 8101748.8 9
  143.0608 6189186.1 6
  143.0733 1152696.1 1
  146.0718 1208660 1
  147.0795 4349825.4 4
  149.0712 2519732.2 2
  156.0812 1839462 2
  159.0923 2358513.6 2
  160.0761 13882892.7 15
  166.0654 4082627 4
  167.0735 2446662.1 2
  168.0686 6188089.5 6
  174.0917 1096316.2 1
  180.0812 7217939.5 8
  181.0764 1607878.9 1
  182.0843 9394179.8 10
  183.0922 21859076.7 24
  184.0759 1009793.3 1
  184.0873 8119223.3 9
  184.1001 1572307.5 1
  192.0687 4387207.5 4
  195.0919 2358214.6 2
  196.0999 1765655.8 1
  197.1079 4577510.8 5
  205.077 1271135.2 1
  206.0843 8883954.9 9
  207.0923 23130574.9 25
  208.0873 7612844 8
  208.0998 3646385.4 4
  209.0953 31209353.8 35
  222.1031 7616446 8
  223.111 7375024.8 8
  224.1187 890297893.3 999
//