ACCESSION: MSBNK-LCSB-LU018954
RECORD_TITLE: PharmaGSID_47333; LC-ESI-QFT; MS2; CE: 60; 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 3250
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3246
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 3303716.311035
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$SPLASH: splash10-0006-9200000000-d3766cf071c59feb4233
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0459 C4H5N2- 1 81.0458 0.46
  93.0458 C5H5N2- 1 93.0458 0.21
  107.0615 C6H7N2- 1 107.0615 -0.02
  109.0409 C5H5N2O- 1 109.0407 1.18
  117.0458 C7H5N2- 1 117.0458 0.1
  119.0615 C7H7N2- 1 119.0615 0.56
  121.0776 C7H9N2- 1 121.0771 3.9
  133.0772 C8H9N2- 1 133.0771 0.61
  137.0357 C6H5N2O2- 1 137.0357 0.16
  137.072 C7H9N2O- 1 137.072 -0.24
  143.0615 C9H7N2- 1 143.0615 0.46
  145.077 C9H9N2- 1 145.0771 -0.76
  147.0928 C9H11N2- 1 147.0928 0.43
  157.077 C10H9N2- 1 157.0771 -0.48
  159.0932 C10H11N2- 1 159.0928 2.63
  321.2083 C20H25N4- 2 321.2085 -0.46
  333.2081 C21H25N4- 1 333.2085 -1.01
  335.2245 C21H27N4- 1 335.2241 1.02
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  81.0459 2338.4 5
  93.0458 463234.5 999
  107.0615 10110.5 21
  109.0409 12767.8 27
  117.0458 8932.3 19
  119.0615 11938.3 25
  121.0776 2918.2 6
  133.0772 8152.2 17
  137.0357 24166.2 52
  137.072 3643.4 7
  143.0615 12137.5 26
  145.077 8498.3 18
  147.0928 19074.4 41
  157.077 3579.5 7
  159.0932 4848 10
  321.2083 4431.6 9
  333.2081 11455 24
  335.2245 4999.1 10
//