ACCESSION: MSBNK-LCSB-LU029203
RECORD_TITLE: CP-642931; 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 292
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 5483
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5482
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: CP-642931
CH$NAME: (1R)-1-[4-[(2R,6S)-4-(4,6-dimethyl-1,3,5-triazin-2-yl)-2,6-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H25N7O
CH$EXACT_MASS: 343.2121
CH$SMILES: C[C@@H](O)C1=NC(=CC=N1)N1[C@@H](C)CN(C[C@H]1C)C1=NC(C)=NC(C)=N1
CH$IUPAC: InChI=1S/C17H25N7O/c1-10-8-23(17-20-13(4)19-14(5)21-17)9-11(2)24(10)15-6-7-18-16(22-15)12(3)25/h6-7,10-12,25H,8-9H2,1-5H3/t10-,11+,12-/m1/s1
CH$LINK: PUBCHEM
CID:10132209
CH$LINK: INCHIKEY
FTEQMUXMWCGJAF-GRYCIOLGSA-N
CH$LINK: CHEMSPIDER
8307724
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 10.435 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 344.2193
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 22879286.3125
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: splash10-0bt9-0972000000-242de2848fec59a1c190
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0292 C2H3N2+ 1 55.0291 1.53
56.0495 C3H6N+ 1 56.0495 -0.1
67.0291 C3H3N2+ 1 67.0291 0
68.0494 C4H6N+ 1 68.0495 -1.43
69.0447 C3H5N2+ 1 69.0447 -0.98
79.0542 C6H7+ 1 79.0542 0.11
80.0495 C5H6N+ 1 80.0495 0.03
81.0446 C4H5N2+ 1 81.0447 -1.03
81.0699 C6H9+ 1 81.0699 0.22
82.0651 C5H8N+ 1 82.0651 -0.51
83.0603 C4H7N2+ 1 83.0604 -0.33
84.0558 C3H6N3+ 2 84.0556 2.22
84.0808 C5H10N+ 1 84.0808 -0.3
94.065 C6H8N+ 1 94.0651 -0.88
95.0603 C5H7N2+ 1 95.0604 -0.57
96.0808 C6H10N+ 1 96.0808 -0.25
97.0761 C5H9N2+ 1 97.076 0.91
98.0964 C6H12N+ 1 98.0964 0.21
105.0448 C6H5N2+ 1 105.0447 0.53
106.0652 C7H8N+ 1 106.0651 0.82
107.0604 C6H7N2+ 1 107.0604 -0.12
108.0556 C5H6N3+ 2 108.0556 0.09
108.0808 C7H10N+ 1 108.0808 0.39
109.0761 C6H9N2+ 1 109.076 0.66
110.0712 C5H8N3+ 2 110.0713 -0.53
111.0916 C6H11N2+ 1 111.0917 -1.06
121.0761 C7H9N2+ 1 121.076 0.23
122.0712 C6H8N3+ 2 122.0713 -0.35
123.0916 C7H11N2+ 1 123.0917 -0.21
124.076 C7H10NO+ 2 124.0757 2.7
124.0869 C6H10N3+ 2 124.0869 0.15
125.071 C6H9N2O+ 2 125.0709 0.23
125.0822 C5H9N4+ 2 125.0822 -0.1
133.0633 C7H7N3+ 2 133.0634 -1.49
134.0712 C7H8N3+ 2 134.0713 -0.89
135.0917 C8H11N2+ 1 135.0917 0.03
136.0869 C7H10N3+ 2 136.0869 0.18
136.0996 C8H12N2+ 1 136.0995 0.5
137.0822 C6H9N4+ 2 137.0822 -0.11
137.0945 C7H11N3+ 2 137.0947 -1.8
137.1074 C8H13N2+ 1 137.1073 0.62
138.1026 C7H12N3+ 2 138.1026 0.33
140.082 C6H10N3O+ 2 140.0818 0.86
140.1182 C7H14N3+ 2 140.1182 -0.51
142.0976 C6H12N3O+ 2 142.0975 0.99
146.0712 C8H8N3+ 2 146.0713 -0.6
147.0664 C7H7N4+ 2 147.0665 -0.87
147.079 C8H9N3+ 2 147.0791 -0.37
147.0916 C9H11N2+ 1 147.0917 -0.19
148.0869 C8H10N3+ 2 148.0869 -0.25
149.0818 C7H9N4+ 2 149.0822 -2.77
149.095 C8H11N3+ 2 149.0947 1.82
150.1025 C8H12N3+ 2 150.1026 -0.72
151.0979 C7H11N4+ 2 151.0978 0.33
160.0868 C9H10N3+ 2 160.0869 -0.5
161.1071 C10H13N2+ 1 161.1073 -1.54
162.1026 C9H12N3+ 2 162.1026 -0.08
163.0976 C8H11N4+ 2 163.0978 -1.55
164.1183 C9H14N3+ 2 164.1182 0.23
165.1135 C8H13N4+ 2 165.1135 -0.1
176.1182 C10H14N3+ 2 176.1182 -0.37
177.1136 C9H13N4+ 2 177.1135 0.7
180.1131 C9H14N3O+ 2 180.1131 -0.33
187.098 C10H11N4+ 2 187.0978 0.76
189.1134 C10H13N4+ 2 189.1135 -0.34
191.1291 C10H15N4+ 2 191.1291 -0.13
192.1244 C9H14N5+ 2 192.1244 -0.01
202.1339 C12H16N3+ 2 202.1339 0.28
203.1292 C11H15N4+ 2 203.1291 0.24
205.1448 C11H17N4+ 2 205.1448 -0.08
206.1401 C10H16N5+ 2 206.14 0.18
217.1447 C12H17N4+ 2 217.1448 -0.5
220.1444 C12H18N3O+ 2 220.1444 -0.32
221.1401 C11H17N4O+ 2 221.1397 1.92
229.1195 C11H13N6+ 2 229.1196 -0.37
243.1351 C12H15N6+ 2 243.1353 -0.55
244.1556 C13H18N5+ 2 244.1557 -0.41
247.13 C11H15N6O+ 1 247.1302 -0.6
262.1659 C13H20N5O+ 1 262.1662 -1.39
268.1555 C15H18N5+ 2 268.1557 -0.72
269.1508 C14H17N6+ 2 269.1509 -0.4
285.182 C15H21N6+ 2 285.1822 -0.66
287.1613 C14H19N6O+ 1 287.1615 -0.59
300.1932 C15H22N7+ 2 300.1931 0.37
309.1822 C17H21N6+ 1 309.1822 -0.07
326.2087 C17H24N7+ 1 326.2088 -0.16
344.2194 C17H26N7O+ 1 344.2193 0.1
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
55.0292 12395.1 1
56.0495 104566.8 15
67.0291 15094.5 2
68.0494 23181.8 3
69.0447 13986.9 2
79.0542 23162.5 3
80.0495 15385.1 2
81.0446 15746.1 2
81.0699 105631.5 15
82.0651 81835 12
83.0603 320016.3 48
84.0558 7890.1 1
84.0808 11021.9 1
94.065 14798 2
95.0603 6681.6 1
96.0808 37937.5 5
97.0761 35600.3 5
98.0964 112285.4 16
105.0448 26894.6 4
106.0652 13624.8 2
107.0604 23848 3
108.0556 74331.8 11
108.0808 16116.4 2
109.0761 57509.8 8
110.0712 13730.8 2
111.0916 16795.4 2
121.0761 100213.9 15
122.0712 143059.2 21
123.0916 248057.8 37
124.076 37677.5 5
124.0869 281525.2 42
125.071 17543.8 2
125.0822 87642.2 13
133.0633 13635.5 2
134.0712 47032.1 7
135.0917 251078 37
136.0869 240464.3 36
136.0996 20861.4 3
137.0822 94517.3 14
137.0945 7637 1
137.1074 33209.6 4
138.1026 37888.8 5
140.082 10389 1
140.1182 33329 5
142.0976 52345 7
146.0712 17734.6 2
147.0664 49877.5 7
147.079 52424.2 7
147.0916 43239.2 6
148.0869 10748.8 1
149.0818 24778.5 3
149.095 31402.8 4
150.1025 32674.8 4
151.0979 8370.7 1
160.0868 13837.2 2
161.1071 10116.5 1
162.1026 4092708.8 615
163.0976 40104.1 6
164.1183 604977.9 90
165.1135 3047644.5 458
176.1182 115767.7 17
177.1136 29086 4
180.1131 502589.4 75
187.098 9412.8 1
189.1134 18457.7 2
191.1291 33110 4
192.1244 119916.4 18
202.1339 961850.4 144
203.1292 66894.6 10
205.1448 6645884.5 999
206.1401 25357.3 3
217.1447 43138.2 6
220.1444 174754.5 26
221.1401 11507.6 1
229.1195 161176.9 24
243.1351 10390.3 1
244.1556 151526 22
247.13 14823.9 2
262.1659 25084.7 3
268.1555 71239 10
269.1508 110464.7 16
285.182 23399.7 3
287.1613 20426.1 3
300.1932 12337.6 1
309.1822 9997.1 1
326.2087 2430374.2 365
344.2194 1065470.1 160
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