ACCESSION: MSBNK-LCSB-LU045506
RECORD_TITLE: Nomifensine; 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 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 6775
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6773
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 34483987.25
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: splash10-00l6-3900000000-5c3bad4b461c2d3b0072
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.9
53.0386 C4H5+ 1 53.0386 0.22
65.0385 C5H5+ 1 65.0386 -0.49
68.0494 C4H6N+ 1 68.0495 -1.37
77.0385 C6H5+ 1 77.0386 -0.73
79.0542 C6H7+ 1 79.0542 -0.11
80.0494 C5H6N+ 1 80.0495 -1.16
81.0574 C5H7N+ 1 81.0573 1.37
90.0464 C7H6+ 1 90.0464 0.34
91.0543 C7H7+ 1 91.0542 0.27
92.0493 C6H6N+ 1 92.0495 -2.09
93.0573 C6H7N+ 1 93.0573 -0.08
93.0699 C7H9+ 1 93.0699 0.39
94.0651 C6H8N+ 1 94.0651 0.03
103.0542 C8H7+ 1 103.0542 -0.08
104.0496 C7H6N+ 1 104.0495 0.79
105.0448 C6H5N2+ 1 105.0447 0.7
105.0698 C8H9+ 1 105.0699 -0.3
106.0651 C7H8N+ 1 106.0651 0.06
107.0729 C7H9N+ 1 107.073 -0.26
108.0806 C7H10N+ 1 108.0808 -1.71
115.0543 C9H7+ 1 115.0542 0.32
116.0495 C8H6N+ 1 116.0495 -0.15
117.0573 C8H7N+ 1 117.0573 0.21
118.0651 C8H8N+ 1 118.0651 -0.15
119.073 C8H9N+ 1 119.073 0.27
120.0808 C8H10N+ 1 120.0808 -0.08
121.0886 C8H11N+ 1 121.0886 -0.36
128.0386 C8H4N2+ 1 128.0369 13.46
128.062 C10H8+ 1 128.0621 -0.53
129.0698 C10H9+ 1 129.0699 -0.74
130.0652 C9H8N+ 1 130.0651 0.36
131.0603 C8H7N2+ 1 131.0604 -0.29
131.073 C9H9N+ 1 131.073 0.38
132.0682 C8H8N2+ 1 132.0682 0.31
132.0807 C9H10N+ 1 132.0808 -0.29
133.076 C8H9N2+ 1 133.076 -0.02
134.0966 C9H12N+ 1 134.0964 1.12
141.0701 C11H9+ 1 141.0699 1.28
143.0732 C10H9N+ 1 143.073 1.74
145.0762 C9H9N2+ 1 145.076 1.25
146.0839 C9H10N2+ 1 146.0838 0.11
147.0918 C9H11N2+ 1 147.0917 0.65
152.0387 C10H4N2+ 1 152.0369 11.65
152.0621 C12H8+ 1 152.0621 0.57
153.0698 C12H9+ 1 153.0699 -0.41
154.065 C11H8N+ 1 154.0651 -0.86
154.0776 C12H10+ 1 154.0777 -0.78
155.0854 C12H11+ 1 155.0855 -0.75
156.0806 C11H10N+ 1 156.0808 -0.9
159.0917 C10H11N2+ 1 159.0917 0.15
165.07 C13H9+ 1 165.0699 0.49
166.0653 C12H8N+ 1 166.0651 1.17
166.0778 C13H10+ 1 166.0777 0.32
167.0729 C12H9N+ 1 167.073 -0.19
167.0853 C13H11+ 1 167.0855 -1.21
168.0803 C12H10N+ 1 168.0808 -2.71
176.0619 C14H8+ 1 176.0621 -0.76
177.0702 C14H9+ 1 177.0699 1.93
178.0778 C14H10+ 1 178.0777 0.31
179.0856 C14H11+ 1 179.0855 0.5
180.0808 C13H10N+ 1 180.0808 0.1
181.0886 C13H11N+ 1 181.0886 0.12
182.0959 C13H12N+ 1 182.0964 -2.71
189.0699 C15H9+ 1 189.0699 0.08
190.0778 C15H10+ 1 190.0777 0.34
191.0856 C15H11+ 1 191.0855 0.2
192.0808 C14H10N+ 1 192.0808 -0.08
192.0929 C15H12+ 1 192.0934 -2.48
193.0888 C14H11N+ 1 193.0886 0.81
194.0965 C14H12N+ 1 194.0964 0.28
195.1043 C14H13N+ 1 195.1043 0.38
196.1124 C14H14N+ 1 196.1121 1.57
197.1194 C14H15N+ 1 197.1199 -2.52
206.0966 C15H12N+ 1 206.0964 0.92
207.1044 C15H13N+ 1 207.1043 0.5
208.0994 C14H12N2+ 1 208.0995 -0.56
208.112 C15H14N+ 1 208.1121 -0.28
209.1074 C14H13N2+ 1 209.1073 0.34
223.1228 C15H15N2+ 1 223.123 -0.75
237.1392 C16H17N2+ 1 237.1386 2.6
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
51.023 13161.2 4
53.0386 117123.9 36
65.0385 190946.2 60
68.0494 12399.5 3
77.0385 62946.5 19
79.0542 152788.2 48
80.0494 23749.6 7
81.0574 6487.2 2
90.0464 24753 7
91.0543 3166660.2 999
92.0493 8631.3 2
93.0573 42351.3 13
93.0699 18139.6 5
94.0651 28877.4 9
103.0542 276967.7 87
104.0496 37250.8 11
105.0448 142051.3 44
105.0698 51428.4 16
106.0651 387750 122
107.0729 20670.3 6
108.0806 13611.3 4
115.0543 382048 120
116.0495 26952.4 8
117.0573 515180.3 162
118.0651 2033034.9 641
119.073 30625.5 9
120.0808 266444.2 84
121.0886 8802.7 2
128.0386 16037.3 5
128.062 22772.9 7
129.0698 14520.5 4
130.0652 527127.6 166
131.0603 19343.1 6
131.073 46262.7 14
132.0682 91828.1 28
132.0807 130109 41
133.076 89986.2 28
134.0966 6087.9 1
141.0701 43848.4 13
143.0732 14414.4 4
145.0762 27518 8
146.0839 84538.8 26
147.0918 77612 24
152.0387 7773.3 2
152.0621 51561.2 16
153.0698 50893.4 16
154.065 13922.5 4
154.0776 14576.3 4
155.0854 13353.1 4
156.0806 10582.2 3
159.0917 39945.1 12
165.07 216112.2 68
166.0653 9743.1 3
166.0778 50762.3 16
167.0729 65370.3 20
167.0853 47320.5 14
168.0803 10388.3 3
176.0619 23172 7
177.0702 39337.1 12
178.0778 1032574 325
179.0856 286351.4 90
180.0808 1506878.1 475
181.0886 775688.5 244
182.0959 16490.6 5
189.0699 54179.2 17
190.0778 40725.9 12
191.0856 39941.2 12
192.0808 44777.3 14
192.0929 9259.7 2
193.0888 393314.3 124
194.0965 250209.3 78
195.1043 67633.8 21
196.1124 25112.4 7
197.1194 7838 2
206.0966 73027.4 23
207.1044 33455.7 10
208.0994 34149.9 10
208.112 32406.3 10
209.1074 93972.2 29
223.1228 25071.4 7
237.1392 5676.4 1
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