ACCESSION: MSBNK-LCSB-LU049904
RECORD_TITLE: Tacrine; 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 499
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6332
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6331
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Tacrine
CH$NAME: 1,2,3,4-tetrahydroacridin-9-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₄N₂
CH$EXACT_MASS: 198.1157
CH$SMILES: NC1=C2CCCCC2=NC2=C1C=CC=C2
CH$IUPAC: InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
CH$LINK: CAS 321-64-2
CH$LINK: CHEBI 45980
CH$LINK: KEGG D08555
CH$LINK: PUBCHEM CID:1935
CH$LINK: INCHIKEY YLJREFDVOIBQDA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1859

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 12.075 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 199.123
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 44895450.21875
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$SPLASH: splash10-0002-0900000000-c60ab2e323feedd34a9b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  74.0964 C4H12N+ 1 74.0964 -0.3
  144.0809 C10H10N+ 1 144.0808 0.58
  157.076 C10H9N2+ 1 157.076 -0.18
  158.0837 C10H10N2+ 1 158.0838 -0.74
  171.0916 C11H11N2+ 1 171.0917 -0.46
  182.0958 C13H12N+ 1 182.0964 -3.47
  183.0918 C12H11N2+ 1 183.0917 0.67
  184.1003 C12H12N2+ 1 184.0995 4.16
  197.1076 C13H13N2+ 1 197.1073 1.21
  198.1151 C13H14N2+ 1 198.1151 -0.39
  199.1228 C13H15N2+ 1 199.123 -0.67
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  74.0964 98078 2
  144.0809 132943.1 3
  157.076 90370.9 2
  158.0837 177778 4
  171.0916 2224022 54
  182.0958 48315.8 1
  183.0918 121285.1 2
  184.1003 41078.9 1
  197.1076 349594.8 8
  198.1151 59707.4 1
  199.1228 40518300 999
//