ACCESSION: MSBNK-LCSB-LU029206
RECORD_TITLE: CP-642931; 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 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 5447
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5445
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 22446219
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: splash10-053r-9700000000-d37c3286e94daf1b4a95
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 0.3
53.0022 C3HO+ 1 53.0022 0.19
53.0386 C4H5+ 1 53.0386 0.25
54.0338 C3H4N+ 1 54.0338 0.08
55.0291 C2H3N2+ 1 55.0291 0.28
55.0542 C4H7+ 1 55.0542 -0.3
56.0495 C3H6N+ 1 56.0495 -0.03
57.0447 C2H5N2+ 1 57.0447 -0.43
57.0572 C3H7N+ 1 57.0573 -1.01
58.0651 C3H8N+ 1 58.0651 -0.38
65.0386 C5H5+ 1 65.0386 -0.07
66.0338 C4H4N+ 1 66.0338 -1.13
66.0463 C5H6+ 1 66.0464 -1.06
67.029 C3H3N2+ 1 67.0291 -0.68
67.0416 C4H5N+ 1 67.0417 -0.61
67.0542 C5H7+ 1 67.0542 -0.99
68.0368 C3H4N2+ 1 68.0369 -1.4
68.0494 C4H6N+ 1 68.0495 -0.76
69.0447 C3H5N2+ 1 69.0447 -0.76
69.0698 C5H9+ 1 69.0699 -0.61
70.0651 C4H8N+ 1 70.0651 -0.71
78.0338 C5H4N+ 1 78.0338 -0.38
79.029 C4H3N2+ 1 79.0291 -1.07
79.0542 C6H7+ 1 79.0542 -0.47
80.0494 C5H6N+ 1 80.0495 -0.64
81.0447 C4H5N2+ 1 81.0447 0.01
81.0573 C5H7N+ 1 81.0573 -0.12
81.0698 C6H9+ 1 81.0699 -0.34
82.0651 C5H8N+ 1 82.0651 -0.23
83.0603 C4H7N2+ 1 83.0604 -0.61
84.0557 C3H6N3+ 1 84.0556 0.67
84.0808 C5H10N+ 1 84.0808 -0.12
91.0542 C7H7+ 1 91.0542 0.16
92.0495 C6H6N+ 1 92.0495 -0.2
93.0448 C5H5N2+ 1 93.0447 0.35
93.0572 C6H7N+ 1 93.0573 -0.59
93.0699 C7H9+ 1 93.0699 0.12
94.0399 C4H4N3+ 1 94.04 -0.99
94.0651 C6H8N+ 1 94.0651 0.09
95.0492 C6H7O+ 2 95.0491 0.58
95.0604 C5H7N2+ 1 95.0604 -0.25
95.0729 C6H9N+ 1 95.073 -0.68
96.0444 C5H6NO+ 2 96.0444 -0.08
96.0556 C4H6N3+ 2 96.0556 -0.51
96.0807 C6H10N+ 1 96.0808 -0.33
97.076 C5H9N2+ 1 97.076 -0.19
97.0885 C6H11N+ 1 97.0886 -0.53
98.0965 C6H12N+ 1 98.0964 0.29
104.0493 C7H6N+ 1 104.0495 -1.81
105.0447 C6H5N2+ 1 105.0447 0.02
106.0525 C6H6N2+ 1 106.0525 -0.44
106.0651 C7H8N+ 1 106.0651 -0.11
107.0604 C6H7N2+ 1 107.0604 -0.04
108.0556 C5H6N3+ 2 108.0556 -0.19
108.0682 C6H8N2+ 1 108.0682 -0.15
108.0807 C7H10N+ 1 108.0808 -0.6
109.076 C6H9N2+ 1 109.076 0.17
110.0601 C6H8NO+ 2 110.06 0.12
110.0713 C5H8N3+ 2 110.0713 -0.05
110.0841 C6H10N2+ 1 110.0838 2.7
110.0963 C7H12N+ 1 110.0964 -0.79
111.0552 C5H7N2O+ 2 111.0553 -0.85
111.0917 C6H11N2+ 1 111.0917 0.17
112.0505 C4H6N3O+ 2 112.0505 -0.51
117.0572 C8H7N+ 1 117.0573 -0.58
118.0651 C8H8N+ 1 118.0651 -0.61
119.0604 C7H7N2+ 1 119.0604 -0.1
120.0556 C6H6N3+ 2 120.0556 -0.16
120.0682 C7H8N2+ 1 120.0682 -0.06
120.0808 C8H10N+ 1 120.0808 0.04
121.076 C7H9N2+ 1 121.076 -0.15
122.0712 C6H8N3+ 2 122.0713 -0.28
122.0838 C7H10N2+ 1 122.0838 -0.62
123.0791 C6H9N3+ 2 123.0791 -0.19
123.0916 C7H11N2+ 1 123.0917 -0.52
124.0758 C7H10NO+ 2 124.0757 0.48
124.0869 C6H10N3+ 2 124.0869 -0.52
125.0709 C6H9N2O+ 2 125.0709 -0.2
125.0823 C5H9N4+ 2 125.0822 1.12
126.0424 C3H4N5O+ 1 126.041 10.55
126.0662 C5H8N3O+ 2 126.0662 0.16
132.0556 C7H6N3+ 2 132.0556 -0.02
132.0681 C8H8N2+ 1 132.0682 -0.74
133.0635 C7H7N3+ 2 133.0634 0.34
133.076 C8H9N2+ 1 133.076 -0.37
134.0712 C7H8N3+ 2 134.0713 -0.32
135.0916 C8H11N2+ 1 135.0917 -0.54
136.087 C7H10N3+ 2 136.0869 0.4
136.0995 C8H12N2+ 1 136.0995 0.27
137.0821 C6H9N4+ 2 137.0822 -0.67
137.1072 C8H13N2+ 1 137.1073 -1.04
138.0423 C4H4N5O+ 1 138.041 9.39
138.1026 C7H12N3+ 2 138.1026 0.22
140.0817 C6H10N3O+ 2 140.0818 -0.88
142.0977 C6H12N3O+ 2 142.0975 1.42
145.0761 C9H9N2+ 1 145.076 0.72
146.0712 C8H8N3+ 2 146.0713 -0.6
147.0665 C7H7N4+ 2 147.0665 0.06
147.079 C8H9N3+ 2 147.0791 -0.58
147.0914 C9H11N2+ 1 147.0917 -1.64
148.0868 C8H10N3+ 2 148.0869 -0.66
149.0822 C7H9N4+ 2 149.0822 0.3
149.0946 C8H11N3+ 2 149.0947 -0.74
160.0869 C9H10N3+ 2 160.0869 -0.12
162.1025 C9H12N3+ 2 162.1026 -0.46
163.0977 C8H11N4+ 2 163.0978 -0.8
164.1182 C9H14N3+ 2 164.1182 -0.05
165.1133 C8H13N4+ 2 165.1135 -1.03
172.0869 C10H10N3+ 2 172.0869 -0.01
175.0984 C9H11N4+ 2 175.0978 3.2
176.1179 C10H14N3+ 2 176.1182 -1.93
186.1022 C11H12N3+ 2 186.1026 -2.15
187.1106 C11H13N3+ 2 187.1104 0.91
202.1335 C12H16N3+ 2 202.1339 -1.91
205.1448 C11H17N4+ 2 205.1448 0.14
226.1089 C12H12N5+ 2 226.1087 0.95
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
52.0182 21505.2 16
53.0022 69592.3 54
53.0386 93349.1 72
54.0338 321718.4 249
55.0291 276105.2 214
55.0542 268530.2 208
56.0495 1286117.4 999
57.0447 19545.8 15
57.0572 20436.7 15
58.0651 59822.2 46
65.0386 83197.9 64
66.0338 11197.2 8
66.0463 16479 12
67.029 259301.8 201
67.0416 110862.4 86
67.0542 83661.4 64
68.0368 27417.5 21
68.0494 423649.5 329
69.0447 1008425.8 783
69.0698 66869 51
70.0651 97155.9 75
78.0338 232311.5 180
79.029 35707.9 27
79.0542 573602.8 445
80.0494 318332.3 247
81.0447 419405.5 325
81.0573 116239.9 90
81.0698 238803 185
82.0651 577575.2 448
83.0603 828860 643
84.0557 32689.5 25
84.0808 460859.4 357
91.0542 49447.5 38
92.0495 61723 47
93.0448 40710.1 31
93.0572 37059.5 28
93.0699 32855.6 25
94.0399 24603.1 19
94.0651 296582.6 230
95.0492 86423.2 67
95.0604 154064 119
95.0729 34348.6 26
96.0444 49973.8 38
96.0556 61914.1 48
96.0807 199934.4 155
97.076 58242.2 45
97.0885 5917.8 4
98.0965 28775 22
104.0493 10294.1 7
105.0447 643899.5 500
106.0525 38815.3 30
106.0651 200397.6 155
107.0604 229561.2 178
108.0556 618677.4 480
108.0682 135158.8 104
108.0807 318937.6 247
109.076 289108.8 224
110.0601 36254.8 28
110.0713 122551.7 95
110.0841 7261.2 5
110.0963 17539.8 13
111.0552 22228.1 17
111.0917 28003 21
112.0505 7222.5 5
117.0572 14543.9 11
118.0651 79356.9 61
119.0604 47039.7 36
120.0556 21183.6 16
120.0682 85177 66
120.0808 29980.3 23
121.076 326490.4 253
122.0712 338973.7 263
122.0838 18230.5 14
123.0791 27668.9 21
123.0916 159825 124
124.0758 119334.9 92
124.0869 161396.1 125
125.0709 9884.2 7
125.0823 22868.9 17
126.0424 5921.9 4
126.0662 68669.9 53
132.0556 5738.5 4
132.0681 30584.1 23
133.0635 84764.5 65
133.076 30728.8 23
134.0712 906007.3 703
135.0916 515124 400
136.087 138379.9 107
136.0995 90672.7 70
137.0821 44235.7 34
137.1072 42226.7 32
138.0423 4925.1 3
138.1026 30951.5 24
140.0817 8806.6 6
142.0977 7823.9 6
145.0761 31077.5 24
146.0712 138976.8 107
147.0665 94649.7 73
147.079 236039 183
147.0914 48093.3 37
148.0868 128261.3 99
149.0822 141956.1 110
149.0946 56845.6 44
160.0869 47365.1 36
162.1025 309640.2 240
163.0977 19495.5 15
164.1182 80688.4 62
165.1133 51788.9 40
172.0869 19625.4 15
175.0984 4763.3 3
176.1179 17596.3 13
186.1022 13887.6 10
187.1106 4592.3 3
202.1335 12454.8 9
205.1448 64821.2 50
226.1089 5946.4 4
//
