ACCESSION: MSBNK-Eawag-EA271211
RECORD_TITLE: Pyrimethanil; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$SPLASH: splash10-0udi-0290000000-b59daab4e3eaa8c87409
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
66.0338 C4H4N+ 1 66.0338 -0.39
80.0494 C5H6N+ 1 80.0495 -0.69
82.0651 C5H8N+ 1 82.0651 -0.07
83.0604 C4H7N2+ 1 83.0604 0.18
92.0493 C6H6N+ 1 92.0495 -1.8
93.0571 C6H7N+ 1 93.0573 -1.62
94.0651 C6H8N+ 1 94.0651 -0.7
107.0604 C6H7N2+ 1 107.0604 -0.14
118.0649 C8H8N+ 1 118.0651 -1.49
119.0603 C7H7N2+ 1 119.0604 -0.46
125.0709 C6H9N2O+ 1 125.0709 -0.47
142.0652 C10H8N+ 1 142.0651 0.66
143.0604 C9H7N2+ 1 143.0604 -0.1
143.0729 C10H9N+ 1 143.073 -0.56
156.0808 C11H10N+ 1 156.0808 -0.04
159.0917 C10H11N2+ 1 159.0917 0.03
166.0654 C12H8N+ 1 166.0651 1.47
167.0736 C12H9N+ 1 167.073 4.01
168.0682 C11H8N2+ 1 168.0682 -0.06
173.107 C11H13N2+ 1 173.1073 -1.59
182.0838 C12H10N2+ 1 182.0838 -0.49
183.0917 C12H11N2+ 1 183.0917 -0.08
184.0871 C11H10N3+ 1 184.0869 1.07
185.0947 C11H11N3+ 1 185.0947 -0.32
198.1017 C12H12N3+ 1 198.1026 -4.46
199.1101 C12H13N3+ 1 199.1104 -1.35
200.1182 C12H14N3+ 1 200.1182 -0.02
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
66.0338 22478.6 2
80.0494 70027.9 7
82.0651 357523.2 40
83.0604 29088.6 3
92.0493 9543 1
93.0571 20603.5 2
94.0651 18570.8 2
107.0604 608571.1 68
118.0649 52200.8 5
119.0603 45018 5
125.0709 190123.7 21
142.0652 61430.4 6
143.0604 125077.3 14
143.0729 17300 1
156.0808 26347.8 2
159.0917 78924.3 8
166.0654 9995.4 1
167.0736 11399.9 1
168.0682 72863.1 8
173.107 9846.6 1
182.0838 80576 9
183.0917 654086.4 73
184.0871 15475 1
185.0947 24259 2
198.1017 16030.7 1
199.1101 12664 1
200.1182 8842434.8 999
//