MassBank Record: MSBNK-MSSJ-MSJ00506
ACCESSION: MSBNK-MSSJ-MSJ00506
RECORD_TITLE: 2-(4-Methylphenyl)ethylamine; LC-ESI-QQ; MS2; POSITIVE; [M+H-NH3]+; CID; 20 V
DATE: 2020.12.24
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$NAME: 2-(4-Methylphenyl)ethylamine
CH$COMPOUND_CLASS: Non-natural product; Phenethylamine
CH$FORMULA: C9H13N
CH$EXACT_MASS: 135.10480
CH$SMILES: CC1=CC=C(C=C1)CCN
CH$IUPAC: InChI=1S/C9H13N/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6-7,10H2,1H3
CH$LINK: CAS
3261-62-9
CH$LINK: CHEMBL 103299
CH$LINK: CHEMSPIDER
69207
CH$LINK: INCHIKEY
VKJXAQYPOTYDLO-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:76751
AC$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 20 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$FOCUSED_ION: PRECURSOR_M/Z 119.08553
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H-NH3]+
PK$SPLASH: splash10-0006-9300000000-ea7011ee4731b5a0361e
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
30.2 36.34 6
38 35.79 6
38.7 70.38 11
39.2 48.87 8
40.6 624.7 101
41 1658 268
41.4 205.6 33
42 182.2 29
42.2 39.87 6
42.6 62.67 10
42.9 87.67 14
43.2 147.6 24
43.9 65.29 11
46.2 155.7 25
46.6 72.3 12
48.2 46.74 8
48.4 32.87 5
50 43.86 7
50.8 66.44 11
50.9 119.3 19
51.1 44.12 7
52.4 39.9 6
52.9 69.88 11
53.2 17.23 3
54.9 29.71 5
57 57.49 9
57.3 37.69 6
57.6 50.12 8
57.8 31.43 5
59.3 28.4 5
59.7 41.09 7
60.2 140.3 23
63.1 52.69 9
64.4 72.9 12
64.9 1756 284
65.3 415 67
67.1 286.1 46
67.7 62.71 10
67.9 41 7
68.2 31.06 5
68.9 45.57 7
69.2 55.64 9
71.5 37.36 6
71.7 31.27 5
71.9 95.94 16
72.1 96.1 16
73.3 39.37 6
74.7 46.49 8
76.6 679 110
76.8 2047 331
77.2 2500 405
77.4 494.7 80
77.6 284.4 46
78 579.9 94
78.3 516 84
78.6 181.7 29
78.8 232.2 38
79.1 402.1 65
89.4 56.33 9
89.9 37.34 6
90.4 139 22
90.7 4267 691
91 6173 999
91.2 4338 702
92.6 43.47 7
92.9 272.8 44
93.1 276.6 45
95.7 35.76 6
98.1 36.78 6
101.8 169.8 27
102.2 121.4 20
102.5 305 49
102.7 389.4 63
102.9 574.7 93
103.1 1089 176
103.4 426.9 69
103.6 434.6 70
104 2131 345
104.3 697.1 113
108.7 51.28 8
109.5 41.33 7
109.7 45 7
112.4 65.49 11
112.6 45.82 7
113.1 138.4 22
113.6 61.17 10
114.5 92.83 15
114.7 220.9 36
114.9 313.5 51
115.1 712.9 115
115.3 244 39
116.1 54.09 9
116.4 32.54 5
116.6 320.3 52
116.8 767.8 124
117.1 993.9 161
117.2 918.3 149
118.3 66.65 11
118.6 407.9 66
118.9 256.1 41
119.2 745.7 121
//