MassBank Record: MSBNK-MSSJ-MSJ00536
ACCESSION: MSBNK-MSSJ-MSJ00536
RECORD_TITLE: 2-(4-Trifluoromethylphenyl)ethylamine; LC-ESI-QQ; MS2; POSITIVE; [M+H-NH3]+; CID; 40 V
DATE: 2020.12.14
AUTHORS: Daiki Asakawa, National Institute of Advanced Industrial Science and Technology, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan.
LICENSE: CC BY
COPYRIGHT: Daiki Asakawa, National Institute of Advanced Industrial Science and Technology, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan.
PUBLICATION: Daiki Asakawa, Hajime Mizuno, Eiji Sugiyama, and Kenichiro Todoroki, Anal. Chem., 92 (17), 12033-12039 (2020). [DOI: 10.1021/acs.analchem.0c02667]
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.
CH$NAME: 2-(4-Trifluoromethylphenyl)ethylamine
CH$COMPOUND_CLASS: Non-natural product; Phenethylamine
CH$FORMULA: C9H10F3N
CH$EXACT_MASS: 189.07653
CH$SMILES: C1=CC(=CC=C1CCN)C(F)(F)F
CH$IUPAC: InChI=1S/C9H10F3N/c10-9(11,12)8-3-1-7(2-4-8)5-6-13/h1-4H,5-6,13H2
CH$LINK: CHEMBL 478405
CH$LINK: CHEMSPIDER
1511057
CH$LINK: INCHIKEY
HMFOBPNVAAAACP-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:1988106
AC$INSTRUMENT: Xevo TQS micro (Waters, MA, USA) coupled to ACQUITY UPLC H-Class (Waters, MA, USA)
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC BEH AMIDE column (1.7 µm, 2.1 x 150 mm; Waters, MA, USA)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0-2 min, 100% MPB; 2-2.5 min, 90-70% MPB; 2.5-3 min, 70% MPB; 3-5 min, 100% MPB
AC$CHROMATOGRAPHY: FLOW_RATE 0.4 mL/min
AC$CHROMATOGRAPHY: SOLVENT A consisted of 95:5 water:acetonitrile containing either 100 mM ammonium formate buffered to pH 3.0
AC$CHROMATOGRAPHY: SOLVENT MPB consisted of 15:85 water:acetonitrile containing 100 mM ammonium formate buffered to pH 3.0
MS$FOCUSED_ION: PRECURSOR_M/Z 173.05726
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H-NH3]+
PK$SPLASH: splash10-0059-9500000000-5a2d6b5ba31366456b5a
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
26.7 59.43 42
27.1 114.5 81
38.6 21.89 16
38.8 35.24 25
38.9 65.23 46
39.3 32.8 23
40.7 8.256 6
41.0 7.789 6
49.9 23.62 17
50.1 13.22 9
50.5 88.79 63
50.8 243.8 173
51.1 116.4 83
51.3 148.5 105
51.6 18.02 13
51.8 22.15 16
52.2 40.79 29
53.3 7.358 5
56.9 213.8 152
57.2 81.3 58
58.6 18.81 13
58.8 14.9 11
59.1 47.58 34
59.4 6.406 5
62.2 13.26 9
62.5 34.56 25
62.8 69.85 50
63.0 227.1 161
64.9 32.4 23
65.2 20.1 14
68.5 16.81 12
69.0 151.6 108
73.8 23.26 17
74.1 40.27 29
74.4 23.39 17
74.9 560.1 398
75.3 138.6 98
75.7 22.67 16
75.9 31.54 22
76.0 19.05 14
76.3 62.2 44
76.7 718.4 510
77.0 1407 999
77.3 568.9 404
77.6 129.8 92
77.9 674.5 479
78.2 438.3 311
80.9 118 84
81.3 46.04 33
82.8 410.9 292
83.1 635.6 451
86.6 30.12 21
86.9 41.75 30
87.2 45.41 32
88.1 9.374 7
88.9 31.33 22
89.4 7.989 6
92.7 7.495 5
94.8 124.2 88
95.0 131.5 93
95.2 91.87 65
96.1 8.56 6
98.8 13.08 9
99.1 13.3 9
99.3 7.928 6
100.6 53.89 38
100.9 64.79 46
101.1 62.86 45
101.3 41.28 29
101.6 100.8 72
101.9 208.4 148
102.2 136.2 97
102.4 58.87 42
102.6 129.9 92
102.8 209.4 149
103.0 549.6 390
103.4 155.1 110
103.8 58.44 41
104.1 206.8 147
104.7 7.825 6
105.3 7.704 5
106.0 16.01 11
106.9 383.3 272
107.1 366.6 260
108.3 7.346 5
108.6 11.96 8
108.9 7.825 6
109.2 24.38 17
112.9 81.71 58
113.2 23.04 16
113.4 19.02 14
113.7 13.34 9
114.0 27.73 20
114.3 18.32 13
119.0 8.591 6
119.2 6.655 5
120.0 11.84 8
124.6 15.99 11
125.1 41.34 29
125.4 7.842 6
126.0 6.963 5
127.0 406.3 288
127.4 65.69 47
130.9 25.91 18
131.4 11.17 8
131.8 42.35 30
132.3 51.68 37
132.9 702.8 499
133.2 846.2 601
144.6 8.73 6
144.9 21.34 15
145.2 23.37 17
150.7 27.8 20
150.9 41.18 29
151.1 55.08 39
151.4 32.25 23
151.9 6.832 5
152.4 15.86 11
152.9 10.54 7
153.1 29.12 21
153.4 8.293 6
//
system version 2.2.6-SNAPSHOT
