ACCESSION: MSBNK-LCSB-LU018951
RECORD_TITLE: PharmaGSID_47333; LC-ESI-QFT; MS2; CE: 15; 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 3253
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3251
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 4091118.648682
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$SPLASH: splash10-001i-0009000000-26df40dac171f0b16316
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  337.24 C21H29N4- 1 337.2398 0.57
  381.2296 C22H29N4O2- 1 381.2296 0.08
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  337.24 101040 27
  381.2296 3678916 999
//