ACCESSION: MSBNK-LCSB-LU045503
RECORD_TITLE: Nomifensine; LC-ESI-QFT; MS2; CE: 45; 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 6843
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6841
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 32504910.5
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$SPLASH: splash10-00lm-2940000000-55971ffabfdd8133fc69
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0.22
  65.0385 C5H5+ 1 65.0386 -1.31
  77.0384 C6H5+ 1 77.0386 -2.51
  79.0541 C6H7+ 1 79.0542 -1.17
  91.0542 C7H7+ 1 91.0542 0.1
  93.0573 C6H7N+ 1 93.0573 -0.24
  93.0698 C7H9+ 1 93.0699 -0.68
  94.0651 C6H8N+ 1 94.0651 -0.54
  103.0542 C8H7+ 1 103.0542 -0.38
  105.0698 C8H9+ 1 105.0699 -0.59
  106.0651 C7H8N+ 1 106.0651 -0.16
  107.073 C7H9N+ 1 107.073 0.09
  108.0808 C7H10N+ 1 108.0808 0.48
  115.0542 C9H7+ 1 115.0542 0.05
  117.0573 C8H7N+ 1 117.0573 -0.25
  117.0698 C9H9+ 1 117.0699 -0.27
  118.0651 C8H8N+ 1 118.0651 -0.34
  120.0808 C8H10N+ 1 120.0808 -0.01
  122.0963 C8H12N+ 1 122.0964 -0.63
  128.0383 C8H4N2+ 1 128.0369 10.6
  130.0652 C9H8N+ 1 130.0651 0.25
  131.073 C9H9N+ 1 131.073 0.62
  132.0808 C9H10N+ 1 132.0808 -0.06
  133.0762 C8H9N2+ 1 133.076 1.59
  134.0964 C9H12N+ 1 134.0964 -0.47
  135.0917 C8H11N2+ 1 135.0917 0.25
  144.0809 C10H10N+ 1 144.0808 1.01
  146.0837 C9H10N2+ 1 146.0838 -0.94
  147.0917 C9H11N2+ 1 147.0917 0.34
  148.0994 C9H12N2+ 1 148.0995 -0.47
  159.0917 C10H11N2+ 1 159.0917 0.34
  161.1073 C10H13N2+ 1 161.1073 -0.19
  165.0694 C13H9+ 1 165.0699 -3.02
  167.0855 C13H11+ 1 167.0855 -0.03
  168.0808 C12H10N+ 1 168.0808 0.28
  178.0778 C14H10+ 1 178.0777 0.65
  179.0855 C14H11+ 1 179.0855 -0.01
  180.081 C13H10N+ 1 180.0808 1.2
  181.0886 C13H11N+ 1 181.0886 -0.13
  182.0962 C13H12N+ 1 182.0964 -1.37
  191.0855 C15H11+ 1 191.0855 0.12
  193.0886 C14H11N+ 1 193.0886 0.18
  193.1012 C15H13+ 1 193.1012 0.01
  194.0965 C14H12N+ 1 194.0964 0.2
  195.1042 C14H13N+ 1 195.1043 -0.48
  196.1121 C14H14N+ 1 196.1121 0.17
  198.1277 C14H16N+ 1 198.1277 -0.25
  206.096 C15H12N+ 1 206.0964 -2.26
  207.104 C15H13N+ 1 207.1043 -1.42
  208.1121 C15H14N+ 1 208.1121 0.08
  209.1074 C14H13N2+ 1 209.1073 0.2
  210.1277 C15H16N+ 1 210.1277 -0.01
  222.1277 C16H16N+ 1 222.1277 -0.04
  223.1232 C15H15N2+ 1 223.123 0.89
  223.1345 C16H17N+ 1 223.1356 -4.53
  224.1307 C15H16N2+ 1 224.1308 -0.65
  237.1387 C16H17N2+ 1 237.1386 0.28
  239.1542 C16H19N2+ 1 239.1543 -0.12
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  51.0229 6669.6 1
  65.0385 10525.3 2
  77.0384 12639.5 2
  79.0541 45939.5 9
  91.0542 3466442.2 729
  93.0573 6616.9 1
  93.0698 7397.6 1
  94.0651 10147.7 2
  103.0542 21436.4 4
  105.0698 40978.3 8
  106.0651 284503.9 59
  107.073 12803.6 2
  108.0808 12172.3 2
  115.0542 343338.1 72
  117.0573 156846.2 33
  117.0698 40672.9 8
  118.0651 2739803 576
  120.0808 679647.7 143
  122.0963 22065.2 4
  128.0383 7703.4 1
  130.0652 1128967.6 237
  131.073 13134.6 2
  132.0808 996880.6 209
  133.0762 15935.3 3
  134.0964 28945.7 6
  135.0917 8855.3 1
  144.0809 16828.7 3
  146.0837 31580.6 6
  147.0917 182193.3 38
  148.0994 60102.8 12
  159.0917 71067.5 14
  161.1073 212765 44
  165.0694 10251.5 2
  167.0855 25810 5
  168.0808 7264.6 1
  178.0778 41312.5 8
  179.0855 586734 123
  180.081 36500.7 7
  181.0886 1011032 212
  182.0962 13458.1 2
  191.0855 65740.2 13
  193.0886 156845 33
  193.1012 33642.3 7
  194.0965 172252.3 36
  195.1042 58238.8 12
  196.1121 3799669.2 799
  198.1277 106854.1 22
  206.096 7656.2 1
  207.104 37199.7 7
  208.1121 1157718.2 243
  209.1074 32591.2 6
  210.1277 734717.9 154
  222.1277 106561.6 22
  223.1232 14097.4 2
  223.1345 7649.9 1
  224.1307 169209.6 35
  237.1387 114410.5 24
  239.1542 4745875.5 999
//