ACCESSION: MSBNK-LCSB-LU018903
RECORD_TITLE: PharmaGSID_47333; 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 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 7108
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7105
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 20981362.6875
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-0209000000-06493efe8503cb08c60f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0603 C2H7N2+ 1 59.0604 -1.73
93.0699 C7H9+ 1 93.0699 -0.14
94.0651 C6H8N+ 1 94.0651 -0.25
95.0491 C6H7O+ 2 95.0491 -0.32
121.0761 C7H9N2+ 1 121.076 0.52
121.101 C9H13+ 1 121.1012 -1.35
122.0839 C7H10N2+ 1 122.0838 0.68
133.0759 C8H9N2+ 1 133.076 -0.85
133.1011 C10H13+ 1 133.1012 -0.2
135.0916 C8H11N2+ 1 135.0917 -0.33
145.076 C9H9N2+ 1 145.076 -0.21
145.1013 C11H13+ 1 145.1012 0.8
146.0839 C9H10N2+ 1 146.0838 0.02
147.0917 C9H11N2+ 1 147.0917 -0.07
148.0994 C9H12N2+ 1 148.0995 -0.35
149.1073 C9H13N2+ 1 149.1073 -0.13
157.076 C10H9N2+ 1 157.076 0.02
159.0918 C10H11N2+ 1 159.0917 0.83
161.1073 C10H13N2+ 1 161.1073 -0.28
162.1151 C10H14N2+ 1 162.1151 -0.16
165.1021 C9H13N2O+ 1 165.1022 -0.69
171.0916 C11H11N2+ 1 171.0917 -0.17
173.1073 C11H13N2+ 1 173.1073 -0.39
174.1151 C11H14N2+ 1 174.1151 -0.54
175.123 C11H15N2+ 1 175.123 -0.08
176.1307 C11H16N2+ 1 176.1308 -0.75
185.1076 C12H13N2+ 1 185.1073 1.55
187.1232 C12H15N2+ 1 187.123 1.02
188.1307 C12H16N2+ 1 188.1308 -0.74
189.1386 C12H17N2+ 1 189.1386 -0.23
197.1074 C13H13N2+ 1 197.1073 0.53
199.1231 C13H15N2+ 1 199.123 0.58
201.1385 C13H17N2+ 1 201.1386 -0.66
203.1542 C13H19N2+ 1 203.1543 -0.29
204.1621 C13H20N2+ 1 204.1621 -0.04
211.1231 C14H15N2+ 1 211.123 0.37
213.1383 C14H17N2+ 1 213.1386 -1.44
215.1542 C14H19N2+ 1 215.1543 -0.16
217.1699 C14H21N2+ 1 217.1699 -0.1
225.1389 C15H17N2+ 1 225.1386 1.07
237.1387 C16H17N2+ 1 237.1386 0.35
239.1542 C16H19N2+ 1 239.1543 -0.18
241.1696 C16H21N2+ 1 241.1699 -1.27
253.1701 C17H21N2+ 1 253.1699 0.49
255.1854 C17H23N2+ 2 255.1856 -0.84
265.1699 C18H21N2+ 1 265.1699 -0.16
267.1488 C17H19N2O+ 1 267.1492 -1.46
269.2012 C18H25N2+ 2 269.2012 -0.2
271.2167 C18H27N2+ 2 271.2169 -0.72
279.1855 C19H23N2+ 2 279.1856 -0.12
281.2011 C19H25N2+ 2 281.2012 -0.3
282.1961 C18H24N3+ 2 282.1965 -1.41
289.1702 C20H21N2+ 2 289.1699 0.79
295.1913 C18H23N4+ 2 295.1917 -1.58
296.2127 C19H26N3+ 2 296.2121 2.09
298.2279 C19H28N3+ 2 298.2278 0.26
306.1964 C20H24N3+ 2 306.1965 -0.22
307.1805 C20H23N2O+ 1 307.1805 0.16
323.223 C20H27N4+ 2 323.223 -0.09
324.207 C20H26N3O+ 2 324.207 -0.1
325.1911 C20H25N2O2+ 1 325.1911 0.17
337.2054 C22H27NO2+ 2 337.2036 5.38
337.2386 C21H29N4+ 1 337.2387 -0.17
339.2542 C21H31N4+ 1 339.2543 -0.32
342.2185 C20H28N3O2+ 1 342.2176 2.58
347.2229 C22H27N4+ 1 347.223 -0.39
355.2125 C20H27N4O2+ 1 355.2129 -1.01
365.2337 C22H29N4O+ 1 365.2336 0.2
383.2442 C22H31N4O2+ 1 383.2442 0.1
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
59.0603 10727.3 1
93.0699 16605.1 1
94.0651 10113.6 1
95.0491 10627.3 1
121.0761 23888.9 2
121.101 19158.7 1
122.0839 11948.7 1
133.0759 16070.4 1
133.1011 10894.7 1
135.0916 80153 8
145.076 41001.3 4
145.1013 20082 2
146.0839 13996.2 1
147.0917 176098.1 17
148.0994 1524870.6 153
149.1073 76781.9 7
157.076 36533.3 3
159.0918 27025.3 2
161.1073 1880200.9 189
162.1151 172807 17
165.1021 10734.9 1
171.0916 16490.6 1
173.1073 83285.1 8
174.1151 29871.6 3
175.123 474323.9 47
176.1307 12921.1 1
185.1076 22656 2
187.1232 52711 5
188.1307 24524.1 2
189.1386 55137.9 5
197.1074 27351.7 2
199.1231 50052.5 5
201.1385 40839.2 4
203.1542 59667.8 6
204.1621 41873.1 4
211.1231 12643 1
213.1383 23390.9 2
215.1542 67019.7 6
217.1699 107398.7 10
225.1389 35687.2 3
237.1387 9967.3 1
239.1542 14621.5 1
241.1696 10586.9 1
253.1701 17911.7 1
255.1854 10483.4 1
265.1699 143727.9 14
267.1488 17363.7 1
269.2012 14312 1
271.2167 10767.3 1
279.1855 31268.2 3
281.2011 459337.6 46
282.1961 30642.8 3
289.1702 47081 4
295.1913 16529.7 1
296.2127 20871.4 2
298.2279 27746.8 2
306.1964 55359.3 5
307.1805 72792.2 7
323.223 1904795.8 191
324.207 185780.3 18
325.1911 108601.5 10
337.2054 23176.8 2
337.2386 173077.5 17
339.2542 95695.6 9
342.2185 30616.7 3
347.2229 110494.6 11
355.2125 62518.2 6
365.2337 3080259.5 309
383.2442 9928602 999
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