ACCESSION: MSBNK-LCSB-LU049906
RECORD_TITLE: Tacrine; LC-ESI-QFT; MS2; CE: 90; 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 6299
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6297
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 46948194.3125
MS$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$SPLASH: splash10-006t-0900000000-4b5859c9dcdc17122517
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.18
74.0963 C4H12N+ 1 74.0964 -2.16
77.0384 C6H5+ 1 77.0386 -2.51
82.0651 C5H8N+ 1 82.0651 -0.27
97.0076 C8H+ 1 97.0073 3.5
104.0494 C7H6N+ 1 104.0495 -0.31
106.0651 C7H8N+ 1 106.0651 -0.09
116.0494 C8H6N+ 1 116.0495 -0.42
117.0572 C8H7N+ 1 117.0573 -0.57
118.065 C8H8N+ 1 118.0651 -0.79
130.0651 C9H8N+ 1 130.0651 0.13
131.0605 C8H7N2+ 1 131.0604 1.22
131.073 C9H9N+ 1 131.073 0.62
140.0494 C10H6N+ 1 140.0495 -0.35
142.0527 C9H6N2+ 1 142.0525 0.9
143.073 C10H9N+ 1 143.073 0.04
144.0807 C10H10N+ 1 144.0808 -0.26
145.0759 C9H9N2+ 1 145.076 -1.17
154.065 C11H8N+ 1 154.0651 -0.76
155.0604 C10H7N2+ 1 155.0604 -0.13
156.0681 C10H8N2+ 1 156.0682 -0.89
156.0808 C11H10N+ 1 156.0808 0.46
157.076 C10H9N2+ 1 157.076 0.11
158.0838 C10H10N2+ 1 158.0838 -0.25
167.073 C12H9N+ 1 167.073 0.36
168.0809 C12H10N+ 1 168.0808 0.64
169.0763 C11H9N2+ 1 169.076 1.49
170.0838 C11H10N2+ 1 170.0838 -0.57
170.0963 C12H12N+ 1 170.0964 -0.58
171.0916 C11H11N2+ 1 171.0917 -0.55
172.0995 C11H12N2+ 1 172.0995 -0.08
172.1113 C12H14N+ 1 172.1121 -4.36
180.0808 C13H10N+ 1 180.0808 0.02
181.0761 C12H9N2+ 1 181.076 0.47
181.0875 C13H11N+ 1 181.0886 -5.86
182.084 C12H10N2+ 1 182.0838 0.65
182.0964 C13H12N+ 1 182.0964 -0.12
183.0917 C12H11N2+ 1 183.0917 0.08
184.0995 C12H12N2+ 1 184.0995 0.27
195.0918 C13H11N2+ 1 195.0917 0.55
197.1074 C13H13N2+ 1 197.1073 0.44
198.1151 C13H14N2+ 1 198.1151 -0.39
199.1229 C13H15N2+ 1 199.123 -0.21
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
55.0542 27041.4 2
74.0963 29338.2 2
77.0384 16722.1 1
82.0651 29097.5 2
97.0076 48004 3
104.0494 30896.5 2
106.0651 19988.9 1
116.0494 214982.2 15
117.0572 71427.5 5
118.065 136365.5 10
130.0651 470733.6 34
131.0605 22253.5 1
131.073 70031.1 5
140.0494 161228.9 11
142.0527 102003 7
143.073 162711.5 12
144.0807 6319840 467
145.0759 38377.7 2
154.065 131050.3 9
155.0604 85970.4 6
156.0681 174710.2 12
156.0808 35271.4 2
157.076 996871.8 73
158.0838 1380835.9 102
167.073 443833 32
168.0809 96295.2 7
169.0763 149494.2 11
170.0838 229346 16
170.0963 112620.5 8
171.0916 13245886 979
172.0995 148119.8 10
172.1113 53654.3 3
180.0808 188251.1 13
181.0761 119331.5 8
181.0875 40220.2 2
182.084 840907.1 62
182.0964 196503.6 14
183.0917 2093010 154
184.0995 186092.9 13
195.0918 356519.6 26
197.1074 1950715 144
198.1151 109943.6 8
199.1229 13502906 999
//