ACCESSION: MSBNK-LCSB-LU040505
RECORD_TITLE: Pyrimethanil; LC-ESI-QFT; MS2; CE: 75; 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 8481
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8479
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 31397152.25
MS$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$SPLASH: splash10-001i-6920000000-1c67bde4819b0c49ae43
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.89
54.0339 C3H4N+ 1 54.0338 1.14
55.0542 C4H7+ 1 55.0542 0.39
56.0496 C3H6N+ 1 56.0495 1.53
58.0652 C3H8N+ 1 58.0651 0.6
63.023 C5H3+ 1 63.0229 0.5
65.0386 C5H5+ 1 65.0386 -0.07
66.0338 C4H4N+ 1 66.0338 -0.09
67.0291 C3H3N2+ 1 67.0291 -0.22
67.0416 C4H5N+ 1 67.0417 -0.26
70.0651 C4H8N+ 1 70.0651 -0.49
77.0384 C6H5+ 1 77.0386 -2.07
78.0464 C6H6+ 1 78.0464 -0.03
80.0495 C5H6N+ 1 80.0495 0.12
81.0574 C5H7N+ 1 81.0573 0.82
82.0651 C5H8N+ 1 82.0651 0.23
83.0604 C4H7N2+ 1 83.0604 -0.05
90.0338 C6H4N+ 1 90.0338 -0.16
91.0542 C7H7+ 1 91.0542 0.25
92.037 C5H4N2+ 1 92.0369 0.74
92.0495 C6H6N+ 1 92.0495 0.29
93.0574 C6H7N+ 1 93.0573 0.64
94.0652 C6H8N+ 1 94.0651 0.41
95.0492 C4H5N3+ 1 95.0478 14.47
95.0604 C5H7N2+ 1 95.0604 0.71
96.0682 C5H8N2+ 1 96.0682 -0.14
97.0763 C5H9N2+ 1 97.076 2.41
104.0495 C7H6N+ 1 104.0495 0.46
105.0448 C6H5N2+ 1 105.0447 0.31
107.0604 C6H7N2+ 1 107.0604 0.31
108.0683 C6H8N2+ 1 108.0682 0.98
115.0542 C9H7+ 1 115.0542 0.11
116.0495 C8H6N+ 1 116.0495 -0.1
117.0573 C8H7N+ 1 117.0573 0.07
118.0525 C7H6N2+ 1 118.0525 -0.13
118.0651 C8H8N+ 1 118.0651 0.1
119.0605 C7H7N2+ 1 119.0604 0.67
123.0792 C6H9N3+ 1 123.0791 0.99
124.0871 C6H10N3+ 1 124.0869 1.45
128.0494 C9H6N+ 1 128.0495 -0.52
128.0618 C10H8+ 1 128.0621 -1.61
129.0699 C10H9+ 1 129.0699 0.08
130.065 C9H8N+ 1 130.0651 -0.7
131.0604 C8H7N2+ 1 131.0604 0.51
132.0683 C8H8N2+ 1 132.0682 0.53
132.0807 C9H10N+ 1 132.0808 -0.3
139.0542 C11H7+ 1 139.0542 -0.39
140.0496 C10H6N+ 1 140.0495 0.74
141.0573 C10H7N+ 1 141.0573 0.22
142.0653 C10H8N+ 1 142.0651 0.88
143.0605 C9H7N2+ 1 143.0604 0.59
143.073 C10H9N+ 1 143.073 0.68
146.0839 C9H10N2+ 1 146.0838 0.11
154.0652 C11H8N+ 1 154.0651 0.41
155.0605 C10H7N2+ 1 155.0604 0.55
155.0732 C11H9N+ 1 155.073 1.61
156.0691 C10H8N2+ 1 156.0682 5.45
156.0808 C11H10N+ 1 156.0808 0.25
157.0762 C10H9N2+ 1 157.076 1.35
157.0887 C11H11N+ 1 157.0886 0.75
158.084 C10H10N2+ 1 158.0838 1.17
158.0963 C11H12N+ 1 158.0964 -0.58
159.0918 C10H11N2+ 1 159.0917 0.8
160.0999 C10H12N2+ 1 160.0995 2.24
166.0653 C12H8N+ 1 166.0651 1.14
167.0608 C11H7N2+ 1 167.0604 2.35
167.0731 C12H9N+ 1 167.073 0.6
168.0682 C11H8N2+ 1 168.0682 0.27
171.0793 C10H9N3+ 1 171.0791 1.22
172.0994 C11H12N2+ 1 172.0995 -0.73
173.1075 C11H13N2+ 1 173.1073 0.79
181.0761 C12H9N2+ 1 181.076 0.38
182.084 C12H10N2+ 1 182.0838 0.81
183.0918 C12H11N2+ 1 183.0917 0.58
184.087 C11H10N3+ 1 184.0869 0.28
185.0948 C11H11N3+ 1 185.0947 0.38
198.1026 C12H12N3+ 1 198.1026 0.18
199.1107 C12H13N3+ 1 199.1104 1.43
200.1183 C12H14N3+ 1 200.1182 0.45
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
53.0386 328810.3 78
54.0339 11305.4 2
55.0542 89362.2 21
56.0496 36476 8
58.0652 117638.1 28
63.023 8425.1 2
65.0386 283064.7 67
66.0338 553669.3 132
67.0291 284009.6 67
67.0416 338118.9 80
70.0651 38330.5 9
77.0384 40777.2 9
78.0464 37408.9 8
80.0495 1686167.5 403
81.0574 20155.8 4
82.0651 3623172.8 867
83.0604 331339.6 79
90.0338 12819.4 3
91.0542 98042.9 23
92.037 37038.8 8
92.0495 418603.2 100
93.0574 334214.6 79
94.0652 77770.5 18
95.0492 226429.5 54
95.0604 22486.7 5
96.0682 10245.5 2
97.0763 29971.3 7
104.0495 15578.4 3
105.0448 107293.1 25
107.0604 3267446.2 781
108.0683 29063.6 6
115.0542 179927.5 43
116.0495 39557.9 9
117.0573 80293.3 19
118.0525 124045.2 29
118.0651 362382.2 86
119.0605 552130.8 132
123.0792 40628.4 9
124.0871 18365.7 4
128.0494 14493.5 3
128.0618 15830.6 3
129.0699 104745 25
130.065 14553.9 3
131.0604 85296.4 20
132.0683 8469.6 2
132.0807 52501.4 12
139.0542 29303.5 7
140.0496 46453.3 11
141.0573 34509.2 8
142.0653 410807.8 98
143.0605 706555.4 169
143.073 143618.5 34
146.0839 18396.6 4
154.0652 14347.9 3
155.0605 21886.9 5
155.0732 10287.3 2
156.0691 50814 12
156.0808 218255.6 52
157.0762 20349 4
157.0887 8410.3 2
158.084 60365.4 14
158.0963 67990.3 16
159.0918 321841.3 77
160.0999 30195.8 7
166.0653 164457.5 39
167.0608 9759.7 2
167.0731 187502.1 44
168.0682 1318476.1 315
171.0793 17326.8 4
172.0994 7581.2 1
173.1075 78684.8 18
181.0761 235202.4 56
182.084 1430219 342
183.0918 2037110 487
184.087 42609.3 10
185.0948 120975.3 28
198.1026 91509.6 21
199.1107 33505.6 8
200.1183 4174735.8 999
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