ACCESSION: MSBNK-LCSB-LU018906
RECORD_TITLE: PharmaGSID_47333; 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 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 7067
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7062
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 18441010.75
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-0900000000-1544d8c39418af7d73ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.43
65.0385 C5H5+ 1 65.0386 -1.58
67.0416 C4H5N+ 1 67.0417 -0.67
67.0542 C5H7+ 1 67.0542 -0.6
68.0494 C4H6N+ 1 68.0495 -0.81
79.0542 C6H7+ 1 79.0542 -0.77
80.0494 C5H6N+ 1 80.0495 -0.82
82.0651 C5H8N+ 1 82.0651 -0.64
91.0542 C7H7+ 1 91.0542 -0.26
92.0493 C6H6N+ 1 92.0495 -1.37
93.0573 C6H7N+ 1 93.0573 -0.11
93.0699 C7H9+ 1 93.0699 -0.14
94.0651 C6H8N+ 1 94.0651 -0.66
95.0492 C6H7O+ 2 95.0491 0.65
95.0603 C5H7N2+ 1 95.0604 -1.07
103.0541 C8H7+ 1 103.0542 -1.06
104.0493 C7H6N+ 1 104.0495 -1.27
105.0446 C6H5N2+ 1 105.0447 -0.75
105.0573 C7H7N+ 1 105.0573 0.24
105.0698 C8H9+ 1 105.0699 -1.17
106.0651 C7H8N+ 1 106.0651 -0.37
107.0603 C6H7N2+ 1 107.0604 -0.79
107.0728 C7H9N+ 1 107.073 -0.96
108.0443 C6H6NO+ 2 108.0444 -0.48
108.0681 C6H8N2+ 1 108.0682 -0.82
108.0807 C7H10N+ 1 108.0808 -0.84
109.0761 C6H9N2+ 1 109.076 0.98
110.0601 C6H8NO+ 2 110.06 0.37
115.054 C9H7+ 1 115.0542 -1.55
116.0494 C8H6N+ 1 116.0495 -0.55
117.0572 C8H7N+ 1 117.0573 -0.44
117.0698 C9H9+ 1 117.0699 -0.4
118.065 C8H8N+ 1 118.0651 -0.78
119.0604 C7H7N2+ 1 119.0604 0.06
119.0729 C8H9N+ 1 119.073 -0.22
120.0682 C7H8N2+ 1 120.0682 -0.28
120.0807 C8H10N+ 1 120.0808 -0.62
121.076 C7H9N2+ 1 121.076 -0.55
122.0601 C7H8NO+ 2 122.06 0.48
122.0839 C7H10N2+ 1 122.0838 0.12
123.0551 C6H7N2O+ 1 123.0553 -1.38
123.0917 C7H11N2+ 1 123.0917 -0.15
125.0709 C6H9N2O+ 1 125.0709 -0.38
130.0652 C9H8N+ 1 130.0651 0.21
131.0603 C8H7N2+ 1 131.0604 -0.21
131.073 C9H9N+ 1 131.073 0.11
132.0682 C8H8N2+ 1 132.0682 -0.07
132.0803 C9H10N+ 1 132.0808 -3.56
133.076 C8H9N2+ 1 133.076 -0.5
134.0599 C8H8NO+ 2 134.06 -1
134.0837 C8H10N2+ 1 134.0838 -0.82
134.0962 C9H12N+ 1 134.0964 -1.63
135.0916 C8H11N2+ 1 135.0917 -0.9
135.1043 C9H13N+ 1 135.1043 0.66
143.073 C10H9N+ 1 143.073 0.57
144.0683 C9H8N2+ 1 144.0682 1.03
144.0808 C10H10N+ 1 144.0808 -0.04
145.0761 C9H9N2+ 1 145.076 0.31
146.0839 C9H10N2+ 1 146.0838 0.12
146.0964 C10H12N+ 1 146.0964 -0.11
147.0916 C9H11N2+ 1 147.0917 -0.27
148.0994 C9H12N2+ 1 148.0995 -0.97
149.1073 C9H13N2+ 1 149.1073 -0.13
151.0865 C8H11N2O+ 1 151.0866 -0.74
157.076 C10H9N2+ 1 157.076 0.02
159.0917 C10H11N2+ 1 159.0917 0.16
160.0997 C10H12N2+ 1 160.0995 0.94
161.1072 C10H13N2+ 1 161.1073 -0.75
162.115 C10H14N2+ 1 162.1151 -1.1
165.102 C9H13N2O+ 1 165.1022 -1.53
171.0914 C11H11N2+ 1 171.0917 -1.77
172.0993 C11H12N2+ 1 172.0995 -1.12
173.1072 C11H13N2+ 1 173.1073 -0.57
174.115 C11H14N2+ 1 174.1151 -0.63
175.1229 C11H15N2+ 1 175.123 -0.6
183.0916 C12H11N2+ 1 183.0917 -0.32
185.1069 C12H13N2+ 1 185.1073 -2.24
187.1228 C12H15N2+ 1 187.123 -1.1
189.1386 C12H17N2+ 1 189.1386 0.01
199.1224 C13H15N2+ 1 199.123 -2.79
203.1542 C13H19N2+ 1 203.1543 -0.37
217.1696 C14H21N2+ 1 217.1699 -1.43
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
53.0385 29975 2
65.0385 35789.7 3
67.0416 25522.8 2
67.0542 23482.9 2
68.0494 16088.7 1
79.0542 71818 6
80.0494 287725.2 27
82.0651 24154.9 2
91.0542 80812.6 7
92.0493 38516.7 3
93.0573 101014.2 9
93.0699 25323.5 2
94.0651 115251.7 11
95.0492 32333.7 3
95.0603 24680.9 2
103.0541 51147.2 4
104.0493 65618.5 6
105.0446 44887.5 4
105.0573 13105.3 1
105.0698 27827.5 2
106.0651 216066.1 20
107.0603 118018.7 11
107.0728 39150.4 3
108.0443 13575.8 1
108.0681 74339.8 7
108.0807 19208.9 1
109.0761 11202.6 1
110.0601 28804.9 2
115.054 23432.6 2
116.0494 87277.7 8
117.0572 42247.2 4
117.0698 36052.1 3
118.065 64237 6
119.0604 173832.9 16
119.0729 20320.7 1
120.0682 468565.5 45
120.0807 161062.8 15
121.076 517210.7 50
122.0601 13707.6 1
122.0839 76919 7
123.0551 44819 4
123.0917 12854.1 1
125.0709 30612.9 2
130.0652 111306.1 10
131.0603 32187.8 3
131.073 17978.3 1
132.0682 324457.3 31
132.0803 33048.8 3
133.076 2705582.2 262
134.0599 73596 7
134.0837 119753.6 11
134.0962 64417.7 6
135.0916 133046.2 12
135.1043 31958.4 3
143.073 45807.9 4
144.0683 31476.4 3
144.0808 87894 8
145.0761 153647.6 14
146.0839 121790.3 11
146.0964 11768.8 1
147.0916 4705150 456
148.0994 3888736.2 377
149.1073 31257.5 3
151.0865 57019.3 5
157.076 42206.8 4
159.0917 106847.8 10
160.0997 22924.6 2
161.1072 10300539 999
162.115 174916.3 16
165.102 19814.9 1
171.0914 32276.4 3
172.0993 38730 3
173.1072 193108.7 18
174.115 26767.4 2
175.1229 1110300.5 107
183.0916 11317.1 1
185.1069 18877.6 1
187.1228 90697.3 8
189.1386 87684.2 8
199.1224 11047.8 1
203.1542 48964.6 4
217.1696 23591.8 2
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