ACCESSION: MSBNK-LCSB-LU045504
RECORD_TITLE: Nomifensine; LC-ESI-QFT; MS2; CE: 60; 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 6815
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6812
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 35462295.125
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: splash10-015c-2900000000-ce80a756e2225d045ce8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.87
65.0385 C5H5+ 1 65.0386 -0.84
68.0495 C4H6N+ 1 68.0495 0.65
77.0385 C6H5+ 1 77.0386 -1.22
79.0542 C6H7+ 1 79.0542 0.28
80.0494 C5H6N+ 1 80.0495 -0.88
91.0542 C7H7+ 1 91.0542 0.18
93.0572 C6H7N+ 1 93.0573 -1.31
93.0699 C7H9+ 1 93.0699 0.55
94.0652 C6H8N+ 1 94.0651 0.76
103.0543 C8H7+ 1 103.0542 0.51
104.0495 C7H6N+ 1 104.0495 -0.24
105.0447 C6H5N2+ 1 105.0447 -0.39
105.0699 C8H9+ 1 105.0699 0.21
106.0651 C7H8N+ 1 106.0651 0.06
107.0729 C7H9N+ 1 107.073 -0.41
108.0808 C7H10N+ 1 108.0808 -0.16
115.0543 C9H7+ 1 115.0542 0.25
117.0573 C8H7N+ 1 117.0573 0.21
117.0697 C9H9+ 1 117.0699 -1.25
118.0651 C8H8N+ 1 118.0651 -0.21
119.0728 C8H9N+ 1 119.073 -1.46
120.0808 C8H10N+ 1 120.0808 -0.01
121.0886 C8H11N+ 1 121.0886 0.15
122.0965 C8H12N+ 1 122.0964 0.43
128.0386 C8H4N2+ 1 128.0369 13.46
129.0698 C10H9+ 1 129.0699 -0.74
130.0652 C9H8N+ 1 130.0651 0.36
131.0729 C9H9N+ 1 131.073 -0.31
132.0808 C9H10N+ 1 132.0808 0.17
133.076 C8H9N2+ 1 133.076 0.1
133.0887 C9H11N+ 1 133.0886 0.65
134.0965 C9H12N+ 1 134.0964 0.33
135.0917 C8H11N2+ 1 135.0917 0.25
141.0697 C11H9+ 1 141.0699 -0.99
143.0734 C10H9N+ 1 143.073 2.91
144.0808 C10H10N+ 1 144.0808 0.27
146.0839 C9H10N2+ 1 146.0838 0
147.0917 C9H11N2+ 1 147.0917 0.23
148.0996 C9H12N2+ 1 148.0995 0.97
152.0389 C10H4N2+ 1 152.0369 13.25
152.0623 C12H8+ 1 152.0621 1.78
153.0697 C12H9+ 1 153.0699 -1.4
154.0652 C11H8N+ 1 154.0651 0.63
155.0853 C12H11+ 1 155.0855 -1.25
159.0919 C10H11N2+ 1 159.0917 1.5
161.1073 C10H13N2+ 1 161.1073 -0.28
165.0697 C13H9+ 1 165.0699 -0.8
166.0645 C12H8N+ 1 166.0651 -3.61
166.0779 C13H10+ 1 166.0777 1.06
167.0733 C12H9N+ 1 167.073 1.82
167.0854 C13H11+ 1 167.0855 -0.48
168.0811 C12H10N+ 1 168.0808 2.1
177.0703 C14H9+ 1 177.0699 2.54
178.0777 C14H10+ 1 178.0777 0.14
179.0856 C14H11+ 1 179.0855 0.24
180.0808 C13H10N+ 1 180.0808 -0.07
181.0886 C13H11N+ 1 181.0886 -0.05
182.0964 C13H12N+ 1 182.0964 -0.03
190.0777 C15H10+ 1 190.0777 0.02
191.0855 C15H11+ 1 191.0855 -0.04
192.0932 C15H12+ 1 192.0934 -0.97
193.0888 C14H11N+ 1 193.0886 0.81
193.1006 C15H13+ 1 193.1012 -2.76
194.0966 C14H12N+ 1 194.0964 0.67
195.1043 C14H13N+ 1 195.1043 0.15
196.1121 C14H14N+ 1 196.1121 0.33
197.12 C14H15N+ 1 197.1199 0.66
198.1276 C14H16N+ 1 198.1277 -0.4
206.0966 C15H12N+ 1 206.0964 0.84
207.1044 C15H13N+ 1 207.1043 0.72
208.1121 C15H14N+ 1 208.1121 0.08
209.1073 C14H13N2+ 1 209.1073 -0.1
210.1278 C15H16N+ 1 210.1277 0.35
222.1278 C16H16N+ 1 222.1277 0.44
223.1233 C15H15N2+ 1 223.123 1.57
224.1308 C15H16N2+ 1 224.1308 0.16
237.1387 C16H17N2+ 1 237.1386 0.15
239.1543 C16H19N2+ 1 239.1543 0.07
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
53.0386 12134.8 3
65.0385 26925.8 7
68.0495 6580.9 1
77.0385 12030.6 3
79.0542 111991.8 29
80.0494 15538.3 4
91.0542 3713504.2 967
93.0572 29135.3 7
93.0699 13408.9 3
94.0652 22471.5 5
103.0543 94469.1 24
104.0495 12224.6 3
105.0447 10859.6 2
105.0699 68069.2 17
106.0651 384269.5 100
107.0729 30467.2 7
108.0808 26679.2 6
115.0543 548503.7 142
117.0573 418129.7 108
117.0697 33956.2 8
118.0651 3834911.5 999
119.0728 8544.5 2
120.0808 521518.6 135
121.0886 8032.9 2
122.0965 9236.5 2
128.0386 9898.3 2
129.0698 8228.6 2
130.0652 880169.2 229
131.0729 25719.3 6
132.0808 746606.1 194
133.076 60263.8 15
133.0887 10992.8 2
134.0965 16238.5 4
135.0917 6187.7 1
141.0697 16392.2 4
143.0734 7634.1 1
144.0808 16902.3 4
146.0839 76073.8 19
147.0917 205784.6 53
148.0996 33800 8
152.0389 8794 2
152.0623 7001 1
153.0697 17862.7 4
154.0652 9208.6 2
155.0853 15620.9 4
159.0919 87967 22
161.1073 58511.2 15
165.0697 35556.4 9
166.0645 5986.2 1
166.0779 29513.5 7
167.0733 29993.7 7
167.0854 45734.7 11
168.0811 16729.2 4
177.0703 8395.7 2
178.0777 282792.8 73
179.0856 923856.1 240
180.0808 219118.2 57
181.0886 1945072.9 506
182.0964 15519.4 4
190.0777 15631.1 4
191.0855 88466.1 23
192.0932 12523.5 3
193.0888 360018.4 93
193.1006 37479.7 9
194.0966 275796.5 71
195.1043 145776.2 37
196.1121 1186068.5 308
197.12 14814.6 3
198.1276 56029.4 14
206.0966 24914.8 6
207.1044 81957.2 21
208.1121 344732.5 89
209.1073 125025.9 32
210.1278 196095.5 51
222.1278 25326.9 6
223.1233 31136 8
224.1308 145162.9 37
237.1387 70867.4 18
239.1543 508472.6 132
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