ACCESSION: MSBNK-LCSB-LU018952
RECORD_TITLE: PharmaGSID_47333; LC-ESI-QFT; MS2; CE: 30; 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 3249
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3247
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 13.608 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 112.9857
MS$FOCUSED_ION: PRECURSOR_M/Z 381.2296
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4096281.497559
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: splash10-0019-0009000000-1408df51e3ed8c4933df
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0141 C3H2NO- 1 68.0142 -1.7
93.0458 C5H5N2- 1 93.0458 -0.03
107.0614 C6H7N2- 1 107.0615 -0.3
109.0407 C5H5N2O- 1 109.0407 -0.29
119.0614 C7H7N2- 1 119.0615 -0.98
121.0773 C7H9N2- 1 121.0771 1.5
135.0451 C8H7O2- 2 135.0452 -0.38
135.0562 C7H7N2O- 1 135.0564 -1.2
137.0357 C6H5N2O2- 1 137.0357 0.16
137.072 C7H9N2O- 1 137.072 -0.57
146.0487 C8H6N2O- 1 146.0486 0.68
147.0927 C9H11N2- 1 147.0928 -0.29
159.0929 C10H11N2- 1 159.0928 0.81
175.1238 C11H15N2- 1 175.1241 -1.4
243.1864 C16H23N2- 1 243.1867 -1.09
296.2118 C19H26N3- 2 296.2132 -4.65
333.2088 C21H25N4- 1 333.2085 1.1
335.2243 C21H27N4- 1 335.2241 0.56
337.2398 C21H29N4- 1 337.2398 -0.06
381.2296 C22H29N4O2- 1 381.2296 -0.08
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
68.0141 4807.5 2
93.0458 168457 103
107.0614 8779.5 5
109.0407 41910.6 25
119.0614 4153.9 2
121.0773 2243.7 1
135.0451 2676 1
135.0562 5536.6 3
137.0357 7619.1 4
137.072 2306.1 1
146.0487 4586.5 2
147.0927 30195.6 18
159.0929 3314.2 2
175.1238 2964.4 1
243.1864 7272.9 4
296.2118 3405.6 2
333.2088 5739.6 3
335.2243 147198.2 90
337.2398 1632354.2 999
381.2296 958855.1 586
//
