ACCESSION: MSBNK-LCSB-LU040506
RECORD_TITLE: Pyrimethanil; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 405
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8459
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8457
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Pyrimethanil
CH$NAME: 4,6-dimethyl-N-phenylpyrimidin-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H13N3
CH$EXACT_MASS: 199.1109
CH$SMILES: CC1=CC(C)=NC(NC2=CC=CC=C2)=N1
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
5405-40-3
CH$LINK: CHEBI
8674
CH$LINK: KEGG
C11180
CH$LINK: PUBCHEM
CID:91650
CH$LINK: INCHIKEY
ZLIBICFPKPWGIZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82753
AC$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 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.235 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 200.1182
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 30438821.3125
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-001i-8900000000-3bdf5c3f6d23dc9ba22b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.53
54.0339 C3H4N+ 1 54.0338 1
55.0543 C4H7+ 1 55.0542 0.53
56.0495 C3H6N+ 1 56.0495 -0.23
58.0651 C3H8N+ 1 58.0651 -0.84
63.0228 C5H3+ 1 63.0229 -1.61
65.0385 C5H5+ 1 65.0386 -0.42
66.0338 C4H4N+ 1 66.0338 -0.32
67.0291 C3H3N2+ 1 67.0291 -0.22
67.0416 C4H5N+ 1 67.0417 -0.49
70.065 C4H8N+ 1 70.0651 -1.15
74.0962 C4H12N+ 1 74.0964 -2.75
77.0385 C6H5+ 1 77.0386 -1.08
78.0464 C6H6+ 1 78.0464 -0.61
80.0494 C5H6N+ 1 80.0495 -0.35
81.0573 C5H7N+ 1 81.0573 -0.5
82.0651 C5H8N+ 1 82.0651 -0.23
83.0603 C4H7N2+ 1 83.0604 -0.33
90.0338 C6H4N+ 1 90.0338 -0.5
91.0542 C7H7+ 1 91.0542 0
92.037 C5H4N2+ 1 92.0369 0.74
92.0495 C6H6N+ 1 92.0495 -0.2
93.0573 C6H7N+ 1 93.0573 0.15
94.0651 C6H8N+ 1 94.0651 -0.24
95.0491 C4H5N3+ 1 95.0478 14.15
96.068 C5H8N2+ 1 96.0682 -2.2
97.0761 C5H9N2+ 1 97.076 0.83
104.0495 C7H6N+ 1 104.0495 0.46
105.0447 C6H5N2+ 1 105.0447 0.24
107.0604 C6H7N2+ 1 107.0604 0.03
108.0681 C6H8N2+ 1 108.0682 -0.64
115.0542 C9H7+ 1 115.0542 0.11
116.0495 C8H6N+ 1 116.0495 -0.1
117.0573 C8H7N+ 1 117.0573 -0.13
118.0525 C7H6N2+ 1 118.0525 -0.26
118.0651 C8H8N+ 1 118.0651 -0.35
119.0604 C7H7N2+ 1 119.0604 0.03
123.0791 C6H9N3+ 1 123.0791 -0.31
124.0871 C6H10N3+ 1 124.0869 1.81
128.0495 C9H6N+ 1 128.0495 -0.04
128.062 C10H8+ 1 128.0621 -0.66
129.0699 C10H9+ 1 129.0699 -0.16
130.0652 C9H8N+ 1 130.0651 0.59
131.0604 C8H7N2+ 1 131.0604 -0.18
132.0682 C8H8N2+ 1 132.0682 -0.04
132.0808 C9H10N+ 1 132.0808 -0.18
139.0542 C11H7+ 1 139.0542 0.05
140.0494 C10H6N+ 1 140.0495 -0.24
141.0572 C10H7N+ 1 141.0573 -0.54
142.0652 C10H8N+ 1 142.0651 0.23
143.0604 C9H7N2+ 1 143.0604 0.38
143.073 C10H9N+ 1 143.073 0.04
146.084 C9H10N2+ 1 146.0838 0.94
154.065 C11H8N+ 1 154.0651 -1.07
155.0603 C10H7N2+ 1 155.0604 -0.24
155.0728 C11H9N+ 1 155.073 -1.15
156.0684 C10H8N2+ 1 156.0682 1.15
156.0807 C11H10N+ 1 156.0808 -0.24
157.0761 C10H9N2+ 1 157.076 0.19
157.0888 C11H11N+ 1 157.0886 1.43
158.0839 C10H10N2+ 1 158.0838 0.01
158.0963 C11H12N+ 1 158.0964 -0.58
159.0916 C10H11N2+ 1 159.0917 -0.26
160.0996 C10H12N2+ 1 160.0995 0.53
166.0651 C12H8N+ 1 166.0651 0.13
167.0609 C11H7N2+ 1 167.0604 3.17
167.0729 C12H9N+ 1 167.073 -0.22
168.0682 C11H8N2+ 1 168.0682 -0.1
171.079 C10H9N3+ 1 171.0791 -0.47
172.0991 C11H12N2+ 1 172.0995 -2.15
173.1073 C11H13N2+ 1 173.1073 -0.09
181.076 C12H9N2+ 1 181.076 0.12
182.0839 C12H10N2+ 1 182.0838 0.22
183.0917 C12H11N2+ 1 183.0917 0.24
184.0868 C11H10N3+ 1 184.0869 -0.47
185.0947 C11H11N3+ 1 185.0947 -0.12
198.1024 C12H12N3+ 1 198.1026 -0.9
199.1103 C12H13N3+ 1 199.1104 -0.56
200.1182 C12H14N3+ 1 200.1182 0.07
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
53.0386 754240.4 287
54.0339 12646.4 4
55.0543 151106.5 57
56.0495 47156 17
58.0651 65676.5 25
63.0228 26730.1 10
65.0385 621034.9 236
66.0338 705962.9 268
67.0291 630525.2 240
67.0416 643039.5 244
70.065 52577.1 20
74.0962 6036.4 2
77.0385 94721 36
78.0464 76550.9 29
80.0494 2034737.6 774
81.0573 28580.3 10
82.0651 2623303.5 999
83.0603 299927.1 114
90.0338 19350.1 7
91.0542 155816.3 59
92.037 64741.6 24
92.0495 573722.8 218
93.0573 484444.4 184
94.0651 47959.5 18
95.0491 603769.7 229
96.068 26973.4 10
97.0761 12464.7 4
104.0495 44340.1 16
105.0447 259634.7 98
107.0604 1736584.8 661
108.0681 35607.5 13
115.0542 300580.6 114
116.0495 86701.5 33
117.0573 115051.7 43
118.0525 175102.7 66
118.0651 238543.6 90
119.0604 501884.1 191
123.0791 25393.5 9
124.0871 24657.6 9
128.0495 40866.2 15
128.062 40907.3 15
129.0699 110692.2 42
130.0652 21895.8 8
131.0604 144186.8 54
132.0682 20799 7
132.0808 19005.6 7
139.0542 57878.3 22
140.0494 126643.3 48
141.0572 174432.9 66
142.0652 279252.5 106
143.0604 459426.8 174
143.073 133215.4 50
146.084 18558.6 7
154.065 45655.5 17
155.0603 40289.7 15
155.0728 22368.3 8
156.0684 113875 43
156.0807 152473.3 58
157.0761 30203.3 11
157.0888 7781.3 2
158.0839 51269.8 19
158.0963 39187.9 14
159.0916 171382.6 65
160.0996 9152.2 3
166.0651 138937.6 52
167.0609 29923.7 11
167.0729 185411.3 70
168.0682 1555506.8 592
171.079 9049 3
172.0991 7735.9 2
173.1073 50528.9 19
181.076 673656.2 256
182.0839 1447665.8 551
183.0917 822195.5 313
184.0868 46536.1 17
185.0947 73783.1 28
198.1024 85545.4 32
199.1103 19406.6 7
200.1182 707179.4 269
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