ACCESSION: MSBNK-MSSJ-MSJ00537
RECORD_TITLE: 2-(4-Trifluoromethylphenyl)ethylamine; LC-ESI-QQ; MS2; POSITIVE; [M+H-NH3]+; CID; 50 V
DATE: 2021.01.29
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$LINK: CAS 775-00-8
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-004i-9200000000-87d3c7f5436c25b834e2
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  26.5 75.9 15
  26.8 133.9 27
  27.0 159.4 32
  27.3 170.6 35
  30.9 85.47 17
  38.5 71 14
  38.9 444.1 90
  39.1 401 82
  39.4 62.52 13
  49.5 152.7 31
  49.8 266.2 54
  50.2 333.1 68
  51.0 3887 790
  51.2 1183 241
  51.6 109 22
  51.8 221.7 45
  52.0 117.8 24
  52.2 327.6 67
  56.6 295.6 60
  56.8 534.3 109
  56.9 341.6 69
  57.1 661.1 134
  57.3 273.3 56
  58.8 138.8 28
  59.2 123.7 25
  61.5 54.29 11
  62.1 113.9 23
  63.0 1479 301
  63.3 277.3 56
  64.6 65.39 13
  64.9 100.9 21
  65.1 65.48 13
  68.5 90.47 18
  68.7 263.6 54
  69.1 669.9 136
  73.5 55.14 11
  74.0 581.5 118
  74.2 308.3 63
  74.7 693.4 141
  75.0 3092 629
  75.6 141.3 29
  76.0 430 87
  76.6 1180 240
  76.9 4914 999
  77.2 3982 810
  77.6 464.1 94
  78.1 2914 592
  80.7 289.2 59
  81.0 345.9 70
  81.2 398 81
  82.9 1642 334
  83.2 1037 211
  86.1 101.9 21
  86.7 83.77 17
  87.0 198.9 40
  87.3 147.7 30
  87.9 67.66 14
  88.8 115.9 24
  89.2 136.8 28
  93.9 97.12 20
  94.5 54.04 11
  94.8 383.4 78
  95.0 188.8 38
  95.2 203.8 41
  98.6 71.79 15
  98.8 56.34 11
  99.2 85.56 17
  100.6 152.4 31
  100.8 105 21
  101.0 266.7 54
  101.3 263.7 54
  101.8 449.3 91
  102.1 271.4 55
  102.2 273.5 56
  102.4 201.1 41
  102.9 1129 230
  103.2 1281 260
  103.9 75.4 15
  104.1 99.61 20
  104.5 53.72 11
  105.8 83.93 17
  106.5 177.6 36
  106.7 371.2 75
  107.0 1160 236
  107.3 392.2 80
  113.0 125.5 26
  113.3 78.42 16
  114.0 93.57 19
  125.1 71.37 15
  126.9 436.9 89
  127.3 205.6 42
  131.0 54.51 11
  131.4 95.8 19
  132.2 107.7 22
  132.5 81.93 17
  132.8 609.1 124
  133.0 721.2 147
  133.3 306.5 62
  150.8 57.35 12
  151.3 91.39 19
//