ACCESSION: MSBNK-LCSB-LU036104
RECORD_TITLE: CP-671305; 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 361
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8794
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8792
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: CP-671305
CH$NAME: (2R)-2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₃H₁₉FN₂O₇
CH$EXACT_MASS: 454.1176
CH$SMILES: C[C@@H](OC1=CC=C(CNC(=O)C2=CC=CN=C2OC2=CC=C3OCOC3=C2)C(F)=C1)C(O)=O
CH$IUPAC: InChI=1S/C23H19FN2O7/c1-13(23(28)29)32-15-5-4-14(18(24)9-15)11-26-21(27)17-3-2-8-25-22(17)33-16-6-7-19-20(10-16)31-12-30-19/h2-10,13H,11-12H2,1H3,(H,26,27)(H,28,29)/t13-/m1/s1
CH$LINK: PUBCHEM CID:9955578
CH$LINK: INCHIKEY CNIGFESSDPOCKS-CYBMUJFWSA-N
CH$LINK: CHEMSPIDER 8131188

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 16.757 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 455.1249
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8880222.25
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$SPLASH: splash10-004i-0910000000-7b4b2bdd39d9a192323d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.4
  77.0383 C6H5+ 1 77.0386 -4.05
  95.0491 C6H7O+ 2 95.0491 -0.38
  97.0448 C6H6F+ 1 97.0448 -0.34
  105.0448 C6H5N2+ 2 105.0447 0.89
  123.0353 C6H4FN2+ 1 123.0353 -0.04
  125.0396 C7H6FO+ 2 125.0397 -0.81
  156.0443 C10H6NO+ 3 156.0444 -0.87
  184.0392 C11H6NO2+ 4 184.0393 -0.32
  186.0548 C11H8NO2+ 4 186.055 -1.1
  197.0609 C10H10FO3+ 3 197.0608 0.05
  202.0497 C11H8NO3+ 5 202.0499 -0.61
  212.0341 C12H6NO3+ 5 212.0342 -0.63
  214.0496 C12H8NO3+ 5 214.0499 -1.21
  216.0654 C12H10NO3+ 5 216.0655 -0.73
  230.0448 C12H8NO4+ 4 230.0448 0.07
  242.0446 C13H8NO4+ 4 242.0448 -0.74
  244.0605 C13H10NO4+ 4 244.0604 0.37
  260.0553 C13H10NO5+ 4 260.0553 -0.3
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  53.0386 22285.7 1
  77.0383 15259.6 1
  95.0491 81056.2 6
  97.0448 89476.7 7
  105.0448 30273 2
  123.0353 18222.5 1
  125.0396 11712029 999
  156.0443 377443.2 32
  184.0392 683899.9 58
  186.0548 13063.3 1
  197.0609 37246.6 3
  202.0497 97973.3 8
  212.0341 391808.3 33
  214.0496 29642.5 2
  216.0654 46062.9 3
  230.0448 12903.7 1
  242.0446 756279.8 64
  244.0605 37405.5 3
  260.0553 74563.8 6
//