ACCESSION: MSBNK-LCSB-LU018905
RECORD_TITLE: PharmaGSID_47333; LC-ESI-QFT; MS2; CE: 75; 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 7115
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7111
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 22782932
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-0900000000-7e26cde2c758b5a97ed4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.42
67.0541 C5H7+ 1 67.0542 -1.17
68.0494 C4H6N+ 1 68.0495 -0.81
70.0651 C4H8N+ 1 70.0651 0.03
79.0542 C6H7+ 1 79.0542 -0.48
80.0494 C5H6N+ 1 80.0495 -0.92
82.0652 C5H8N+ 1 82.0651 0.76
91.0542 C7H7+ 1 91.0542 -0.76
92.0496 C6H6N+ 1 92.0495 1.2
93.0574 C6H7N+ 1 93.0573 1.12
93.0697 C7H9+ 1 93.0699 -1.37
94.0651 C6H8N+ 1 94.0651 -0.01
95.0604 C5H7N2+ 1 95.0604 0.62
103.0542 C8H7+ 1 103.0542 0.05
104.0495 C7H6N+ 1 104.0495 -0.1
105.0448 C6H5N2+ 1 105.0447 0.55
105.07 C8H9+ 1 105.0699 0.72
106.0651 C7H8N+ 1 106.0651 0.13
107.0603 C6H7N2+ 1 107.0604 -0.65
107.0729 C7H9N+ 1 107.073 -0.18
108.0442 C6H6NO+ 2 108.0444 -1.75
108.0681 C6H8N2+ 1 108.0682 -0.46
108.0807 C7H10N+ 1 108.0808 -0.63
109.076 C6H9N2+ 1 109.076 0
110.0599 C6H8NO+ 2 110.06 -1.57
116.0496 C8H6N+ 1 116.0495 1.03
117.0573 C8H7N+ 1 117.0573 0.34
117.0698 C9H9+ 1 117.0699 -0.59
118.0649 C8H8N+ 1 118.0651 -1.75
119.0604 C7H7N2+ 1 119.0604 -0.19
119.0854 C9H11+ 1 119.0855 -1.07
120.0682 C7H8N2+ 1 120.0682 -0.02
120.0807 C8H10N+ 1 120.0808 -0.24
121.076 C7H9N2+ 1 121.076 -0.17
122.0838 C7H10N2+ 1 122.0838 -0.06
123.0551 C6H7N2O+ 1 123.0553 -1.32
123.0918 C7H11N2+ 1 123.0917 0.66
125.0709 C6H9N2O+ 1 125.0709 -0.01
130.065 C9H8N+ 1 130.0651 -0.61
131.0604 C8H7N2+ 1 131.0604 -0.1
132.0681 C8H8N2+ 1 132.0682 -0.42
132.0807 C9H10N+ 1 132.0808 -0.21
133.076 C8H9N2+ 1 133.076 -0.16
134.0602 C8H8NO+ 2 134.06 1.39
134.0838 C8H10N2+ 1 134.0838 -0.59
134.0961 C9H12N+ 1 134.0964 -2.2
135.0916 C8H11N2+ 1 135.0917 -0.45
135.1042 C9H13N+ 1 135.1043 -0.13
144.0684 C9H8N2+ 1 144.0682 1.25
144.0807 C10H10N+ 1 144.0808 -0.26
145.0761 C9H9N2+ 1 145.076 0.31
146.0839 C9H10N2+ 1 146.0838 0.44
146.0962 C10H12N+ 1 146.0964 -1.25
147.0917 C9H11N2+ 1 147.0917 0.25
148.0994 C9H12N2+ 1 148.0995 -0.66
149.1073 C9H13N2+ 1 149.1073 -0.43
151.0867 C8H11N2O+ 1 151.0866 0.98
157.0759 C10H9N2+ 1 157.076 -0.95
159.0918 C10H11N2+ 1 159.0917 0.73
160.0992 C10H12N2+ 1 160.0995 -1.73
161.1072 C10H13N2+ 1 161.1073 -0.56
162.115 C10H14N2+ 1 162.1151 -1.2
165.102 C9H13N2O+ 1 165.1022 -1.43
169.0759 C11H9N2+ 1 169.076 -0.57
171.0917 C11H11N2+ 1 171.0917 0.1
172.0994 C11H12N2+ 1 172.0995 -0.68
173.1073 C11H13N2+ 1 173.1073 -0.39
174.115 C11H14N2+ 1 174.1151 -0.8
175.1229 C11H15N2+ 1 175.123 -0.34
179.1178 C10H15N2O+ 1 179.1179 -0.62
183.0917 C12H11N2+ 1 183.0917 -0.07
185.1072 C12H13N2+ 1 185.1073 -0.68
186.1152 C12H14N2+ 1 186.1151 0.18
187.1229 C12H15N2+ 1 187.123 -0.45
188.1304 C12H16N2+ 1 188.1308 -2.12
189.1386 C12H17N2+ 1 189.1386 -0.07
197.1074 C13H13N2+ 1 197.1073 0.22
199.1228 C13H15N2+ 1 199.123 -0.8
201.1387 C13H17N2+ 1 201.1386 0.48
203.1542 C13H19N2+ 1 203.1543 -0.44
211.1231 C14H15N2+ 1 211.123 0.37
213.1384 C14H17N2+ 1 213.1386 -1.08
215.1544 C14H19N2+ 1 215.1543 0.62
216.1495 C13H18N3+ 2 216.1495 -0.12
217.1699 C14H21N2+ 1 217.1699 -0.24
225.1385 C15H17N2+ 1 225.1386 -0.42
237.1382 C16H17N2+ 1 237.1386 -1.58
265.1697 C18H21N2+ 2 265.1699 -0.85
295.1924 C18H23N4+ 2 295.1917 2.14
323.2229 C20H27N4+ 2 323.223 -0.27
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
65.0386 20260.9 1
67.0541 16109.9 1
68.0494 14644.4 1
70.0651 12271.4 1
79.0542 46041.5 3
80.0494 123030.9 10
82.0652 30663 2
91.0542 45092.1 3
92.0496 12670.9 1
93.0574 32471.1 2
93.0697 33105.4 2
94.0651 69391.2 5
95.0604 15966.8 1
103.0542 16670.5 1
104.0495 18453.2 1
105.0448 16260.4 1
105.07 35912.3 3
106.0651 66940 5
107.0603 113662.9 9
107.0729 22231.6 1
108.0442 25725.6 2
108.0681 61626 5
108.0807 21499.5 1
109.076 14214 1
110.0599 25577.9 2
116.0496 16156.7 1
117.0573 13327.7 1
117.0698 22820.2 1
118.0649 30850 2
119.0604 66664.1 5
119.0854 13294.3 1
120.0682 212749.2 17
120.0807 103013.8 8
121.076 419178.8 35
122.0838 128303.1 10
123.0551 55457.8 4
123.0918 19448.1 1
125.0709 14355.6 1
130.065 54235.8 4
131.0604 12884.5 1
132.0681 120746.8 10
132.0807 18188.6 1
133.076 759088.1 63
134.0602 15814.3 1
134.0838 122633.8 10
134.0961 39897.6 3
135.0916 161169.5 13
135.1042 37769.9 3
144.0684 36159.5 3
144.0807 27891 2
145.0761 119904.2 10
146.0839 109475.5 9
146.0962 14335.6 1
147.0917 2677086.8 223
148.0994 6148580 514
149.1073 64518.7 5
151.0867 17873.5 1
157.0759 51627 4
159.0918 113887.7 9
160.0992 26303.9 2
161.1072 11946544 999
162.115 524441.4 43
165.102 27098.1 2
169.0759 16982.7 1
171.0917 36777 3
172.0994 46691.2 3
173.1073 260393.5 21
174.115 62371.8 5
175.1229 1753208.4 146
179.1178 12575.3 1
183.0917 15494.2 1
185.1072 42081.3 3
186.1152 13749.4 1
187.1229 141957.3 11
188.1304 23547.1 1
189.1386 159339 13
197.1074 14648 1
199.1228 20331.7 1
201.1387 17794.6 1
203.1542 125020.4 10
211.1231 17985.3 1
213.1384 13037.2 1
215.1544 12994.3 1
216.1495 13736.3 1
217.1699 88389.1 7
225.1385 19526.3 1
237.1382 22922.6 1
265.1697 33373.6 2
295.1924 28923.3 2
323.2229 116530.3 9
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