ACCESSION: MSBNK-Eawag-EA271205
RECORD_TITLE: Pyrimethanil; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0udi-0290000000-88a9aeb5cea06df01de0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0387 C5H5+ 1 65.0386 2.51
66.0339 C4H4N+ 1 66.0338 0.82
80.0494 C5H6N+ 1 80.0495 -1.07
82.0651 C5H8N+ 1 82.0651 -0.19
83.0602 C4H7N2+ 1 83.0604 -2.46
93.0576 C6H7N+ 1 93.0573 3.11
107.0603 C6H7N2+ 1 107.0604 -0.23
118.0651 C8H8N+ 1 118.0651 -0.22
119.0605 C7H7N2+ 1 119.0604 1.3
125.0709 C6H9N2O+ 1 125.0709 -0.07
142.065 C10H8N+ 1 142.0651 -1.03
143.0604 C9H7N2+ 1 143.0604 -0.1
156.081 C11H10N+ 1 156.0808 1.18
158.0958 C11H12N+ 1 158.0964 -3.83
159.0915 C10H11N2+ 1 159.0917 -1.29
166.0644 C12H8N+ 1 166.0651 -4.25
168.0683 C11H8N2+ 1 168.0682 0.3
173.1069 C11H13N2+ 1 173.1073 -2.51
182.0841 C12H10N2+ 1 182.0838 1.15
183.0916 C12H11N2+ 1 183.0917 -0.41
184.0868 C11H10N3+ 1 184.0869 -0.78
185.094 C11H11N3+ 1 185.0947 -4.05
200.1182 C12H14N3+ 1 200.1182 0.13
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
65.0387 12005.4 1
66.0339 30931.2 2
80.0494 103772.8 9
82.0651 472617.3 41
83.0602 32881.1 2
93.0576 14932 1
107.0603 728124.6 63
118.0651 77536.5 6
119.0605 59632.9 5
125.0709 283803.3 24
142.065 68488.8 5
143.0604 171233.3 14
156.081 38405.3 3
158.0958 15542.8 1
159.0915 107973 9
166.0644 23807.9 2
168.0683 57989.4 5
173.1069 20325.6 1
182.0841 101195.7 8
183.0916 891585.8 77
184.0868 20498.1 1
185.094 42983.1 3
200.1182 11469761.5 999
//