ACCESSION: MSBNK-LCSB-LU045502
RECORD_TITLE: Nomifensine; LC-ESI-QFT; MS2; CE: 30; 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 455
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 6841
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6839
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Nomifensine
CH$NAME: 2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₈N₂
CH$EXACT_MASS: 238.1470
CH$SMILES: CN1CC(C2=CC=CC=C2)C2=CC=CC(N)=C2C1
CH$IUPAC: InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3
CH$LINK: CAS 89664-18-6
CH$LINK: CHEBI 116225
CH$LINK: PUBCHEM CID:4528
CH$LINK: INCHIKEY XXPANQJNYNUNES-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4371

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 13.050 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 239.1543
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 31606462
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$SPLASH: splash10-000i-0290000000-b8cd8ced88900bff0fa1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 0.02
  106.0651 C7H8N+ 1 106.0651 -0.52
  115.0542 C9H7+ 1 115.0542 -0.01
  118.0651 C8H8N+ 1 118.0651 -0.34
  120.0808 C8H10N+ 1 120.0808 -0.08
  130.0651 C9H8N+ 1 130.0651 0.13
  132.0807 C9H10N+ 1 132.0808 -0.29
  147.0917 C9H11N2+ 1 147.0917 0.13
  148.0995 C9H12N2+ 1 148.0995 -0.16
  161.1073 C10H13N2+ 1 161.1073 -0.09
  179.0854 C14H11+ 1 179.0855 -0.78
  181.0883 C13H11N+ 1 181.0886 -1.82
  191.0855 C15H11+ 1 191.0855 -0.04
  194.0964 C14H12N+ 1 194.0964 0.12
  196.1121 C14H14N+ 1 196.1121 0.17
  198.1273 C14H16N+ 1 198.1277 -2.02
  208.1121 C15H14N+ 1 208.1121 0.01
  210.1277 C15H16N+ 1 210.1277 -0.08
  222.1276 C16H16N+ 1 222.1277 -0.59
  224.1305 C15H16N2+ 1 224.1308 -1.34
  237.1388 C16H17N2+ 1 237.1386 0.79
  239.1542 C16H19N2+ 1 239.1543 -0.38
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  91.0542 1286937.5 70
  106.0651 93931.9 5
  115.0542 52490.9 2
  118.0651 459630.5 25
  120.0808 427648.5 23
  130.0651 678964.4 37
  132.0807 318000.4 17
  147.0917 80664.1 4
  148.0995 31873.4 1
  161.1073 175499.9 9
  179.0854 100879.9 5
  181.0883 85593.2 4
  191.0855 23058.8 1
  194.0964 65492.9 3
  196.1121 2958293.8 162
  198.1273 56077 3
  208.1121 1318123.4 72
  210.1277 621188 34
  222.1276 167405.4 9
  224.1305 28675.4 1
  237.1388 88388.1 4
  239.1542 18132646 999
//