ACCESSION: MSBNK-LCSB-LU049905
RECORD_TITLE: Tacrine; LC-ESI-QFT; MS2; CE: 75; 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 6327
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6325
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 47556782.46875
MS$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$SPLASH: splash10-0002-0900000000-56d327278eeba114ee0d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
74.0964 C4H12N+ 1 74.0964 -0.92
116.0496 C8H6N+ 1 116.0495 1.36
118.065 C8H8N+ 1 118.0651 -1.31
130.0652 C9H8N+ 1 130.0651 0.36
140.0494 C10H6N+ 1 140.0495 -0.78
144.0808 C10H10N+ 1 144.0808 0.16
154.0651 C11H8N+ 1 154.0651 -0.37
157.0761 C10H9N2+ 1 157.076 0.21
158.0839 C10H10N2+ 1 158.0838 0.04
167.0731 C12H9N+ 1 167.073 1
168.081 C12H10N+ 1 168.0808 1.1
169.0761 C11H9N2+ 1 169.076 0.49
170.0836 C11H10N2+ 1 170.0838 -1.2
170.0965 C12H12N+ 1 170.0964 0.49
171.0916 C11H11N2+ 1 171.0917 -0.19
172.1118 C12H14N+ 1 172.1121 -1.52
180.0809 C13H10N+ 1 180.0808 0.78
181.0761 C12H9N2+ 1 181.076 0.56
182.084 C12H10N2+ 1 182.0838 0.57
182.0965 C13H12N+ 1 182.0964 0.39
183.0917 C12H11N2+ 1 183.0917 0.25
184.0997 C12H12N2+ 1 184.0995 0.93
195.092 C13H11N2+ 1 195.0917 1.41
197.1075 C13H13N2+ 1 197.1073 1.14
198.1151 C13H14N2+ 1 198.1151 -0.39
199.123 C13H15N2+ 1 199.123 -0.05
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
74.0964 36822.3 1
116.0496 25472.9 1
118.065 28404.8 1
130.0652 116343.3 4
140.0494 37880.6 1
144.0808 1406959.6 55
154.0651 26445.2 1
157.0761 482688.8 18
158.0839 726351.5 28
167.0731 139024.6 5
168.081 30905.3 1
169.0761 28970.5 1
170.0836 28189.2 1
170.0965 54773.5 2
171.0916 8060066.5 317
172.1118 33602.9 1
180.0809 71190.3 2
181.0761 25942.7 1
182.084 261547.3 10
182.0965 122863.7 4
183.0917 803923.4 31
184.0997 128279.1 5
195.092 104553 4
197.1075 1125802.8 44
198.1151 122422.2 4
199.123 25383140 999
//
