ACCESSION: MSBNK-MSSJ-MSJ00532
RECORD_TITLE: 2-(4-Trifluoromethylphenyl)ethylamine; LC-ESI-QQ; MS2; POSITIVE; [M+H]+; CID; 50 V
DATE: 2021.02.28
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$FOCUSED_ION: PRECURSOR_M/Z 190.08381
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0059-9600000000-54905c3d982ca08db056
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
  26.9 162 28
  27.1 80 14
  27.3 88 15
  29.6 26 4
  29.9 40 7
  30.4 19 3
  38.7 127 22
  38.9 163 28
  39.1 135 23
  49.7 65 11
  49.9 32 5
  50.1 30 5
  51.0 1030 178
  51.2 467 81
  51.6 35 6
  51.9 68 12
  52.3 58 10
  53.1 17 3
  56.6 151 26
  56.9 466 81
  57.2 232 40
  59.0 252 44
  62.9 816 141
  64.7 38 6
  65.0 41 7
  65.2 29 5
  65.3 20 4
  68.6 62 11
  68.9 128 22
  69.1 113 20
  69.3 69 12
  73.6 27 5
  73.8 30 5
  74.2 95 16
  75.0 1420 246
  76.2 230 40
  77.0 5770 999
  78.0 1180 204
  78.2 926 160
  80.6 82 14
  80.8 126 22
  81.0 138 24
  81.2 113 20
  82.2 30 5
  83.0 2460 426
  86.0 21 4
  86.9 172 30
  87.2 69 12
  87.3 48 8
  87.7 16 3
  88.1 17 3
  88.7 31 5
  89.0 61 10
  89.4 19 3
  93.1 23 4
  94.7 143 25
  95.0 507 88
  96.0 19 3
  98.7 19 3
  99.1 42 7
  99.3 19 3
  100.9 269 47
  101.1 157 27
  101.3 133 23
  102.0 1120 194
  102.8 504 87
  103.0 752 130
  103.2 717 124
  104.0 360 62
  104.3 149 26
  105.0 52 9
  106.0 28 5
  106.3 32 5
  107.0 1950 338
  108.7 15 3
  109.1 63 11
  113.0 325 56
  113.9 67 12
  114.2 46 8
  118.9 16 3
  119.3 21 4
  124.7 50 9
  125.1 119 21
  126.7 202 35
  127.1 787 136
  130.8 51 9
  131.1 37 6
  131.4 51 9
  131.6 40 7
  131.8 32 6
  132.1 145 25
  132.3 72 13
  133.0 3990 691
  133.8 18 3
  144.7 24 4
  145.1 80 14
  150.3 17 3
  150.8 117 20
  151.0 142 25
  151.3 134 23
  152.1 17 3
  152.5 18 3
  152.8 51 9
  153.1 98 17
  153.5 15 3
//