ACCESSION: MSBNK-LCSB-LU111403
RECORD_TITLE: Mepanipyrim; LC-ESI-QFT; MS2; CE: 45; 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 1114
COMMENT: DATASET 20200303_ENTACT_RP_MIX499
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9350
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9348
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Mepanipyrim
CH$NAME: 4-methyl-N-phenyl-6-prop-1-ynylpyrimidin-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H13N3
CH$EXACT_MASS: 223.1109
CH$SMILES: CC#CC1=CC(C)=NC(NC2=CC=CC=C2)=N1
CH$IUPAC: InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17)
CH$LINK: CAS
110235-47-7
CH$LINK: CHEBI
6751
CH$LINK: KEGG
C10919
CH$LINK: PUBCHEM
CID:86296
CH$LINK: INCHIKEY
CIFWZNRJIBNXRE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
77839
AC$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 45
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$CHROMATOGRAPHY: RETENTION_TIME 17.957 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 224.1182
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 55920443.5
MS$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$SPLASH: splash10-00di-0290000000-4c334a548202a1935c31
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.15
66.0337 C4H4N+ 1 66.0338 -1.78
68.0494 C4H6N+ 1 68.0495 -0.82
77.0387 C6H5+ 1 77.0386 2.02
79.0542 C6H7+ 1 79.0542 -0.01
80.0495 C5H6N+ 1 80.0495 -0.08
82.0652 C5H8N+ 1 82.0651 0.59
90.0338 C6H4N+ 1 90.0338 -0.23
92.0495 C6H6N+ 1 92.0495 0.39
93.0573 C6H7N+ 1 93.0573 0.49
94.0652 C6H8N+ 1 94.0651 0.42
95.0492 C4H5N3+ 1 95.0478 14.63
104.0495 C7H6N+ 1 104.0495 0.12
105.0448 C6H5N2+ 1 105.0447 1.05
106.0652 C7H8N+ 1 106.0651 0.34
107.0603 C6H7N2+ 1 107.0604 -0.45
107.073 C7H9N+ 1 107.073 0.3
115.0542 C9H7+ 1 115.0542 -0.49
117.0574 C8H7N+ 1 117.0573 0.73
118.0651 C8H8N+ 1 118.0651 -0.46
119.0603 C7H7N2+ 1 119.0604 -0.33
121.076 C7H9N2+ 1 121.076 0.12
129.07 C10H9+ 1 129.0699 1.1
131.0604 C8H7N2+ 1 131.0604 0.37
132.0682 C8H8N2+ 1 132.0682 0.27
140.0496 C10H6N+ 1 140.0495 0.74
142.0652 C10H8N+ 1 142.0651 0.45
143.0604 C9H7N2+ 1 143.0604 0.39
143.073 C10H9N+ 1 143.073 0.69
146.0714 C8H8N3+ 1 146.0713 0.67
147.0791 C8H9N3+ 1 147.0791 -0.14
148.1122 C10H14N+ 1 148.1121 0.57
156.0809 C11H10N+ 1 156.0808 1
157.076 C10H9N2+ 1 157.076 -0.13
159.092 C10H11N2+ 1 159.0917 2.03
166.0653 C12H8N+ 1 166.0651 0.76
167.0727 C12H9N+ 1 167.073 -1.33
168.0683 C11H8N2+ 1 168.0682 0.8
180.0808 C13H10N+ 1 180.0808 -0.08
181.0762 C12H9N2+ 1 181.076 1.22
182.0839 C12H10N2+ 1 182.0838 0.31
183.0918 C12H11N2+ 1 183.0917 0.58
184.0871 C11H10N3+ 1 184.0869 1.03
184.0994 C12H12N2+ 1 184.0995 -0.65
192.0682 C13H8N2+ 1 192.0682 0.01
195.0919 C13H11N2+ 1 195.0917 1.02
196.1001 C13H12N2+ 1 196.0995 3.14
197.1075 C13H13N2+ 1 197.1073 0.67
205.0765 C14H9N2+ 1 205.076 2.4
206.0839 C14H10N2+ 1 206.0838 0.49
207.0918 C14H11N2+ 1 207.0917 0.58
208.0872 C13H10N3+ 1 208.0869 1.5
208.0997 C14H12N2+ 1 208.0995 0.9
209.0949 C13H11N3+ 1 209.0947 0.49
222.1026 C14H12N3+ 1 222.1026 0.22
223.1106 C14H13N3+ 1 223.1104 1.07
224.1182 C14H14N3+ 1 224.1182 -0.07
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
65.0386 156664.2 5
66.0337 51092 1
68.0494 29253.6 1
77.0387 34783.2 1
79.0542 420393.9 15
80.0495 174353.5 6
82.0652 106497.9 3
90.0338 64728.3 2
92.0495 51000.5 1
93.0573 59109.5 2
94.0652 251443.5 9
95.0492 73958.1 2
104.0495 498769.3 17
105.0448 42309.1 1
106.0652 1890536.5 67
107.0603 115528.7 4
107.073 126878.1 4
115.0542 71014.2 2
117.0574 28723.8 1
118.0651 94307.2 3
119.0603 198668.1 7
121.076 653551.4 23
129.07 33165.7 1
131.0604 1051837.6 37
132.0682 268961.3 9
140.0496 33837.2 1
142.0652 322744.1 11
143.0604 280193.4 10
143.073 55103.1 1
146.0714 82021.1 2
147.0791 147793.1 5
148.1122 94324.9 3
156.0809 84246.9 3
157.076 35064.9 1
159.092 64690.9 2
166.0653 147202.7 5
167.0727 88192.7 3
168.0683 184191.4 6
180.0808 252870.4 9
181.0762 40706.5 1
182.0839 298163.7 10
183.0918 792872.3 28
184.0871 313662.3 11
184.0994 73970.8 2
192.0682 184026.4 6
195.0919 84183 3
196.1001 40651.9 1
197.1075 177396.5 6
205.0765 34407.6 1
206.0839 297064.4 10
207.0918 677322.1 24
208.0872 271778.2 9
208.0997 115841.6 4
209.0949 1163858.6 41
222.1026 180029.1 6
223.1106 248414.8 8
224.1182 27841828 999
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