ACCESSION: MSBNK-LCSB-LU018904
RECORD_TITLE: PharmaGSID_47333; LC-ESI-QFT; MS2; CE: 60; 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 189
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7096
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7094
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: (3S)-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CH$NAME: PharmaGSID_47333
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H30N4O2
CH$EXACT_MASS: 382.2369
CH$SMILES: CC1=NC=C(C=N1)[C@@H](CCCCCCC1=NC2=C(CCCN2)C=C1)CC(O)=O
CH$IUPAC: InChI=1S/C22H30N4O2/c1-16-24-14-19(15-25-16)18(13-21(27)28)7-4-2-3-5-9-20-11-10-17-8-6-12-23-22(17)26-20/h10-11,14-15,18H,2-9,12-13H2,1H3,(H,23,26)(H,27,28)/t18-/m0/s1
CH$LINK: PUBCHEM
CID:9951932
CH$LINK: INCHIKEY
NJDBZBVQIMZWPP-SFHVURJKSA-N
CH$LINK: CHEMSPIDER
8127543
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 13.643 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 383.2442
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 21796707.9375
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: splash10-03dj-0901000000-bc7fecc06434fd54b750
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0541 C5H7+ 1 67.0542 -1.28
68.0494 C4H6N+ 1 68.0495 -0.59
70.0651 C4H8N+ 1 70.0651 -0.84
79.0542 C6H7+ 1 79.0542 -0.09
80.0493 C5H6N+ 1 80.0495 -1.97
81.0699 C6H9+ 1 81.0699 -0.23
82.0651 C5H8N+ 1 82.0651 -0.82
91.0541 C7H7+ 1 91.0542 -0.93
93.0571 C6H7N+ 1 93.0573 -2.4
93.0699 C7H9+ 1 93.0699 0.44
94.065 C6H8N+ 1 94.0651 -1.06
95.0491 C6H7O+ 2 95.0491 0
95.0603 C5H7N2+ 1 95.0604 -0.35
95.0854 C7H11+ 1 95.0855 -1.05
96.0807 C6H10N+ 1 96.0808 -0.49
105.0698 C8H9+ 1 105.0699 -0.95
106.0651 C7H8N+ 1 106.0651 -0.51
107.0603 C6H7N2+ 1 107.0604 -0.58
107.073 C7H9N+ 1 107.073 0.03
107.0855 C8H11+ 1 107.0855 -0.42
108.0442 C6H6NO+ 2 108.0444 -1.47
108.0682 C6H8N2+ 1 108.0682 -0.25
108.0806 C7H10N+ 1 108.0808 -1.76
109.0759 C6H9N2+ 1 109.076 -1.33
110.0602 C6H8NO+ 2 110.06 1.07
117.0697 C9H9+ 1 117.0699 -1.44
119.0605 C7H7N2+ 1 119.0604 0.77
119.0854 C9H11+ 1 119.0855 -1.46
120.0681 C7H8N2+ 1 120.0682 -0.53
120.0809 C8H10N+ 1 120.0808 0.84
121.076 C7H9N2+ 1 121.076 -0.04
121.1011 C9H13+ 1 121.1012 -0.72
122.0838 C7H10N2+ 1 122.0838 -0.38
123.0551 C6H7N2O+ 1 123.0553 -1.32
123.0917 C7H11N2+ 1 123.0917 0.28
130.065 C9H8N+ 1 130.0651 -0.85
131.0604 C8H7N2+ 1 131.0604 0.14
132.0681 C8H8N2+ 1 132.0682 -0.53
132.0808 C9H10N+ 1 132.0808 -0.09
133.076 C8H9N2+ 1 133.076 -0.27
133.101 C10H13+ 1 133.1012 -1.58
134.0838 C8H10N2+ 1 134.0838 -0.13
134.0962 C9H12N+ 1 134.0964 -1.41
135.0916 C8H11N2+ 1 135.0917 -0.45
135.1041 C9H13N+ 1 135.1043 -0.92
136.0995 C8H12N2+ 1 136.0995 -0.3
139.0865 C7H11N2O+ 1 139.0866 -0.71
144.0683 C9H8N2+ 1 144.0682 0.4
145.0761 C9H9N2+ 1 145.076 0.52
145.1012 C11H13+ 1 145.1012 0.27
146.0839 C9H10N2+ 1 146.0838 0.23
146.0963 C10H12N+ 1 146.0964 -0.63
147.0917 C9H11N2+ 1 147.0917 0.25
148.0994 C9H12N2+ 1 148.0995 -0.46
149.1072 C9H13N2+ 1 149.1073 -0.74
157.076 C10H9N2+ 1 157.076 -0.17
158.084 C10H10N2+ 1 158.0838 1.1
158.0964 C11H12N+ 1 158.0964 0.02
159.0917 C10H11N2+ 1 159.0917 0.35
160.0995 C10H12N2+ 1 160.0995 0.27
160.1119 C11H14N+ 1 160.1121 -0.79
161.1073 C10H13N2+ 1 161.1073 -0.37
162.115 C10H14N2+ 1 162.1151 -0.82
163.1227 C10H15N2+ 1 163.123 -1.54
165.1019 C9H13N2O+ 1 165.1022 -2.36
169.0756 C11H9N2+ 1 169.076 -2.29
171.0915 C11H11N2+ 1 171.0917 -1.24
172.0997 C11H12N2+ 1 172.0995 0.92
173.1074 C11H13N2+ 1 173.1073 0.23
174.1151 C11H14N2+ 1 174.1151 -0.02
175.1229 C11H15N2+ 1 175.123 -0.17
176.1305 C11H16N2+ 1 176.1308 -1.44
177.1384 C11H17N2+ 1 177.1386 -1.15
179.118 C10H15N2O+ 1 179.1179 0.49
183.0917 C12H11N2+ 1 183.0917 -0.07
185.1072 C12H13N2+ 1 185.1073 -0.59
186.1152 C12H14N2+ 1 186.1151 0.42
187.123 C12H15N2+ 1 187.123 0.2
188.1307 C12H16N2+ 1 188.1308 -0.34
189.1387 C12H17N2+ 1 189.1386 0.17
194.1051 C10H14N2O2+ 1 194.105 0.4
197.1077 C13H13N2+ 1 197.1073 1.77
199.123 C13H15N2+ 1 199.123 0.2
201.1385 C13H17N2+ 1 201.1386 -0.66
203.1543 C13H19N2+ 1 203.1543 0.23
204.162 C13H20N2+ 1 204.1621 -0.71
209.1073 C14H13N2+ 1 209.1073 0.1
211.1231 C14H15N2+ 1 211.123 0.59
213.1389 C14H17N2+ 1 213.1386 1.21
215.1542 C14H19N2+ 1 215.1543 -0.23
217.1698 C14H21N2+ 1 217.1699 -0.52
223.123 C15H15N2+ 1 223.123 -0.07
225.1385 C15H17N2+ 1 225.1386 -0.62
227.1541 C15H19N2+ 1 227.1543 -0.83
235.1227 C16H15N2+ 1 235.123 -1.06
237.1385 C16H17N2+ 1 237.1386 -0.68
239.1544 C16H19N2+ 1 239.1543 0.58
241.1695 C16H21N2+ 2 241.1699 -1.71
249.1391 C17H17N2+ 1 249.1386 1.94
251.1541 C17H19N2+ 1 251.1543 -0.76
253.1695 C17H21N2+ 2 253.1699 -1.86
255.1852 C17H23N2+ 2 255.1856 -1.56
263.1542 C18H19N2+ 2 263.1543 -0.43
265.1699 C18H21N2+ 2 265.1699 -0.28
271.2167 C18H27N2+ 2 271.2169 -0.49
279.1855 C19H23N2+ 2 279.1856 -0.45
280.1805 C18H22N3+ 2 280.1808 -1.02
281.2012 C19H25N2+ 2 281.2012 -0.19
282.1967 C18H24N3+ 2 282.1965 0.76
289.1693 C20H21N2+ 2 289.1699 -2.06
294.1957 C19H24N3+ 2 294.1965 -2.6
295.1921 C18H23N4+ 2 295.1917 1.21
296.2124 C19H26N3+ 2 296.2121 0.85
297.1953 C19H25N2O+ 1 297.1961 -2.76
306.1965 C20H24N3+ 2 306.1965 -0.02
307.1807 C20H23N2O+ 1 307.1805 0.66
321.2071 C20H25N4+ 2 321.2074 -0.78
323.223 C20H27N4+ 2 323.223 -0.09
324.207 C20H26N3O+ 2 324.207 -0.1
325.1912 C20H25N2O2+ 1 325.1911 0.36
337.2037 C22H27NO2+ 2 337.2036 0.22
337.2387 C21H29N4+ 1 337.2387 0.2
339.2546 C21H31N4+ 1 339.2543 0.67
342.2167 C20H28N3O2+ 1 342.2176 -2.69
347.2232 C22H27N4+ 1 347.223 0.49
355.2129 C20H27N4O2+ 1 355.2129 0.02
365.2336 C22H29N4O+ 1 365.2336 0.03
383.2443 C22H31N4O2+ 1 383.2442 0.25
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
67.0541 15493.1 1
68.0494 11673.6 1
70.0651 16018 1
79.0542 27868.5 3
80.0493 49370.3 5
81.0699 18754.3 2
82.0651 27116.1 3
91.0541 19650.7 2
93.0571 11691.5 1
93.0699 62703 7
94.065 39557.1 4
95.0491 14775.8 1
95.0603 14945.4 1
95.0854 18913 2
96.0807 9670.6 1
105.0698 27487.2 3
106.0651 24974.6 2
107.0603 65078.5 7
107.073 11059 1
107.0855 9250.2 1
108.0442 10055.8 1
108.0682 31860 3
108.0806 15303.5 1
109.0759 22343.4 2
110.0602 26160.7 3
117.0697 11858.1 1
119.0605 21347.2 2
119.0854 18601 2
120.0681 37017.4 4
120.0809 34171.6 3
121.076 223645.6 25
121.1011 40468.5 4
122.0838 86726.2 10
123.0551 31285 3
123.0917 28379 3
130.065 13190.7 1
131.0604 11075.4 1
132.0681 36177 4
132.0808 9431.8 1
133.076 109067.5 12
133.101 15780.7 1
134.0838 67116.9 7
134.0962 39431.9 4
135.0916 175770.3 20
135.1041 17052.2 1
136.0995 11153.3 1
139.0865 15100.2 1
144.0683 34719.8 4
145.0761 126261.4 14
145.1012 12146.3 1
146.0839 86501.2 10
146.0963 9623.7 1
147.0917 1039508.7 120
148.0994 5706596 661
149.1072 143614.7 16
157.076 74899 8
158.084 9127.1 1
158.0964 13500.5 1
159.0917 100996.1 11
160.0995 28837.1 3
160.1119 11586.7 1
161.1073 8613725 999
162.115 706274.7 81
163.1227 15312.8 1
165.1019 39418.4 4
169.0756 13819.2 1
171.0915 54255.1 6
172.0997 55128.5 6
173.1074 249154.3 28
174.1151 105529.5 12
175.1229 1579917.2 183
176.1305 16470.9 1
177.1384 18686.1 2
179.118 21677.7 2
183.0917 14918.2 1
185.1072 55197.3 6
186.1152 19145.9 2
187.123 151858.5 17
188.1307 63882.7 7
189.1387 172582.5 20
194.1051 9785.5 1
197.1077 29286.2 3
199.123 61427.6 7
201.1385 61209.3 7
203.1543 174163.6 20
204.162 15098.4 1
209.1073 11172.5 1
211.1231 16318.4 1
213.1389 37319 4
215.1542 64248 7
217.1698 163536.8 18
223.123 10262 1
225.1385 59865.4 6
227.1541 18656.4 2
235.1227 9033.3 1
237.1385 47869.9 5
239.1544 22524.6 2
241.1695 9888.7 1
249.1391 9646.7 1
251.1541 19073.7 2
253.1695 27608.5 3
255.1852 26111 3
263.1542 17038.9 1
265.1699 248684.8 28
271.2167 12673.8 1
279.1855 36705.5 4
280.1805 10145.9 1
281.2012 122048 14
282.1967 34829.4 4
289.1693 24483.6 2
294.1957 9728.9 1
295.1921 94119.7 10
296.2124 14178.7 1
297.1953 10949.2 1
306.1965 28023.8 3
307.1807 34602.4 4
321.2071 12354.4 1
323.223 1458210.2 169
324.207 53127.5 6
325.1912 25089.4 2
337.2037 20557.1 2
337.2387 119491.6 13
339.2546 16259.8 1
342.2167 16732.1 1
347.2232 30816 3
355.2129 36869.8 4
365.2336 538245.1 62
383.2443 728316.8 84
//
