ACCESSION: EA271207
RECORD_TITLE: Pyrimethanil; LC-ESI-ITFT; MS2; 90%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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 10785413
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  53.0385 1 C4H5+ 53.0386 -1.44
  58.0652 1 C3H8N+ 58.0651 1.62
  65.0385 1 C5H5+ 65.0386 -1.18
  66.0337 1 C4H4N+ 66.0338 -1.14
  67.0291 1 C3H3N2+ 67.0291 -0.07
  67.0417 1 C4H5N+ 67.0417 0.14
  77.0386 1 C6H5+ 77.0386 -0.35
  80.0494 1 C5H6N+ 80.0495 -0.44
  82.0651 1 C5H8N+ 82.0651 -0.19
  83.0603 1 C4H7N2+ 83.0604 -0.66
  91.0539 1 C7H7+ 91.0542 -3.15
  92.0494 1 C6H6N+ 92.0495 -0.5
  93.0573 1 C6H7N+ 93.0573 -0.11
  94.0654 1 C6H8N+ 94.0651 3.24
  95.0492 1 C6H7O+ 95.0491 0.62
  98.0598 1 C5H8NO+ 98.06 -2.76
  105.0445 1 C6H5N2+ 105.0447 -1.76
  107.0603 1 C6H7N2+ 107.0604 -0.51
  115.0541 1 C9H7+ 115.0542 -0.93
  116.0494 1 C8H6N+ 116.0495 -1.08
  117.0574 1 C8H7N+ 117.0573 0.68
  118.0525 1 C7H6N2+ 118.0525 -0.5
  118.0651 1 C8H8N+ 118.0651 -0.13
  119.0603 1 C7H7N2+ 119.0604 -0.21
  125.0709 1 C6H9N2O+ 125.0709 -0.47
  129.0698 1 C10H9+ 129.0699 -0.83
  131.0602 1 C8H7N2+ 131.0604 -1.1
  139.0545 1 C11H7+ 139.0542 2.11
  140.049 1 C10H6N+ 140.0495 -3.61
  141.0571 1 C10H7N+ 141.0573 -1.64
  142.0651 1 C10H8N+ 142.0651 -0.39
  143.0603 1 C9H7N2+ 143.0604 -0.17
  146.0602 1 C9H8NO+ 146.06 1.3
  154.0651 1 C11H8N+ 154.0651 -0.43
  155.0601 1 C10H7N2+ 155.0604 -1.84
  156.0682 1 C10H8N2+ 156.0682 0
  156.0808 1 C11H10N+ 156.0808 0.28
  157.0765 1 C10H9N2+ 157.076 3.09
  158.0832 1 C10H10N2+ 158.0838 -4.11
  159.0916 1 C10H11N2+ 159.0917 -0.6
  166.0652 1 C12H8N+ 166.0651 0.57
  167.073 1 C12H9N+ 167.073 0.41
  168.0682 1 C11H8N2+ 168.0682 -0.18
  173.1081 1 C11H13N2+ 173.1073 4.36
  181.0759 1 C12H9N2+ 181.076 -0.85
  182.0838 1 C12H10N2+ 182.0838 -0.44
  183.0916 1 C12H11N2+ 183.0917 -0.68
  184.0874 1 C11H10N3+ 184.0869 2.75
  185.0945 1 C11H11N3+ 185.0947 -1.18
  198.1024 1 C12H12N3+ 198.1026 -0.83
  200.1177 1 C12H14N3+ 200.1182 -2.62
PK$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
