ACCESSION: MSBNK-Eawag-EA271207
RECORD_TITLE: Pyrimethanil; LC-ESI-ITFT; MS2; CE: 90%; 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 2712

CH$NAME: Pyrimethanil
CH$NAME: (4,6-dimethylpyrimidin-2-yl)-phenyl-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₃N₃
CH$EXACT_MASS: 199.1109
CH$SMILES: c(ccc1N-c(nc(c2)C)nc2C)cc1
CH$IUPAC: InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)
CH$LINK: CAS 53112-28-0
CH$LINK: KEGG C11180
CH$LINK: PUBCHEM CID:91650
CH$LINK: INCHIKEY ZLIBICFPKPWGIZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82753
CH$LINK: COMPTOX DTXSID8034877

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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 7.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 200.1185
MS$FOCUSED_ION: PRECURSOR_M/Z 200.1182
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 1.3.1

PK$SPLASH: splash10-001i-4910000000-88591601e20138eee183
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.44
  58.0652 C3H8N+ 1 58.0651 1.62
  65.0385 C5H5+ 1 65.0386 -1.18
  66.0337 C4H4N+ 1 66.0338 -1.14
  67.0291 C3H3N2+ 1 67.0291 -0.07
  67.0417 C4H5N+ 1 67.0417 0.14
  77.0386 C6H5+ 1 77.0386 -0.35
  80.0494 C5H6N+ 1 80.0495 -0.44
  82.0651 C5H8N+ 1 82.0651 -0.19
  83.0603 C4H7N2+ 1 83.0604 -0.66
  91.0539 C7H7+ 1 91.0542 -3.15
  92.0494 C6H6N+ 1 92.0495 -0.5
  93.0573 C6H7N+ 1 93.0573 -0.11
  94.0654 C6H8N+ 1 94.0651 3.24
  95.0492 C6H7O+ 1 95.0491 0.62
  98.0598 C5H8NO+ 1 98.06 -2.76
  105.0445 C6H5N2+ 1 105.0447 -1.76
  107.0603 C6H7N2+ 1 107.0604 -0.51
  115.0541 C9H7+ 1 115.0542 -0.93
  116.0494 C8H6N+ 1 116.0495 -1.08
  117.0574 C8H7N+ 1 117.0573 0.68
  118.0525 C7H6N2+ 1 118.0525 -0.5
  118.0651 C8H8N+ 1 118.0651 -0.13
  119.0603 C7H7N2+ 1 119.0604 -0.21
  125.0709 C6H9N2O+ 1 125.0709 -0.47
  129.0698 C10H9+ 1 129.0699 -0.83
  131.0602 C8H7N2+ 1 131.0604 -1.1
  139.0545 C11H7+ 1 139.0542 2.11
  140.049 C10H6N+ 1 140.0495 -3.61
  141.0571 C10H7N+ 1 141.0573 -1.64
  142.0651 C10H8N+ 1 142.0651 -0.39
  143.0603 C9H7N2+ 1 143.0604 -0.17
  146.0602 C9H8NO+ 1 146.06 1.3
  154.0651 C11H8N+ 1 154.0651 -0.43
  155.0601 C10H7N2+ 1 155.0604 -1.84
  156.0682 C10H8N2+ 1 156.0682 0
  156.0808 C11H10N+ 1 156.0808 0.28
  157.0765 C10H9N2+ 1 157.076 3.09
  158.0832 C10H10N2+ 1 158.0838 -4.11
  159.0916 C10H11N2+ 1 159.0917 -0.6
  166.0652 C12H8N+ 1 166.0651 0.57
  167.073 C12H9N+ 1 167.073 0.41
  168.0682 C11H8N2+ 1 168.0682 -0.18
  173.1081 C11H13N2+ 1 173.1073 4.36
  181.0759 C12H9N2+ 1 181.076 -0.85
  182.0838 C12H10N2+ 1 182.0838 -0.44
  183.0916 C12H11N2+ 1 183.0917 -0.68
  184.0874 C11H10N3+ 1 184.0869 2.75
  185.0945 C11H11N3+ 1 185.0947 -1.18
  198.1024 C12H12N3+ 1 198.1026 -0.83
  200.1177 C12H14N3+ 1 200.1182 -2.62
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  53.0385 35617.9 32
  58.0652 14627.6 13
  65.0385 92829.2 84
  66.0337 138126.2 125
  67.0291 133655.1 121
  67.0417 89739.1 81
  77.0386 195687.2 177
  80.0494 468491.8 425
  82.0651 1031257.6 937
  83.0603 113199.4 102
  91.0539 43755.3 39
  92.0494 195068.7 177
  93.0573 142603.2 129
  94.0654 12607.1 11
  95.0492 27307.7 24
  98.0598 18814.9 17
  105.0445 67187 61
  107.0603 984866.7 894
  115.0541 96018.5 87
  116.0494 27853.9 25
  117.0574 41086.1 37
  118.0525 49438.9 44
  118.0651 120797.2 109
  119.0603 267008.4 242
  125.0709 267651.3 243
  129.0698 43444.5 39
  131.0602 64955 59
  139.0545 23715.2 21
  140.049 36624.5 33
  141.0571 54590.7 49
  142.0651 224029.3 203
  143.0603 325688.5 295
  146.0602 14091.4 12
  154.0651 15032.8 13
  155.0601 19620 17
  156.0682 57722.6 52
  156.0808 105256.6 95
  157.0765 12279.3 11
  158.0832 28433.4 25
  159.0916 116023.7 105
  166.0652 76008.8 69
  167.073 92069.3 83
  168.0682 776700.6 705
  173.1081 36977.6 33
  181.0759 215787.5 196
  182.0838 883450.2 802
  183.0916 903970.5 821
  184.0874 20711.1 18
  185.0945 55288 50
  198.1024 53668.5 48
  200.1177 1099429.4 999
//