ACCESSION: MSBNK-MSSJ-MSJ00535
RECORD_TITLE: 2-(4-Trifluoromethylphenyl)ethylamine; LC-ESI-QQ; MS2; POSITIVE; [M+H-NH3]+; CID; 30 V
DATE: 2021.03.23
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-001i-3900000000-a8e93d97239434fabb65
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  26.8 122 17
  27.1 38 5
  27.3 26 4
  38.5 19 3
  38.7 16 2
  38.9 36 5
  39.2 48 7
  50.6 64 9
  50.8 74 10
  51.0 57 8
  51.2 79 11
  56.7 25 4
  57.1 50 7
  58.7 18 3
  58.9 15 2
  59.2 16 2
  62.8 19 3
  63.0 40 6
  63.3 13 2
  64.9 18 3
  65.1 15 2
  68.9 153 22
  74.8 162 23
  75.1 76 11
  75.2 76 11
  76.2 14 2
  76.9 746 105
  77.2 556 78
  78.0 1287 182
  80.7 25 4
  81.1 19 3
  82.8 291 41
  83.0 438 62
  87.0 13 2
  89.0 32 4
  94.8 127 18
  95.1 113 16
  95.3 57 8
  100.6 23 3
  100.9 42 6
  101.2 60 9
  102.0 672 95
  102.5 120 17
  103.0 1024 144
  103.3 286 40
  104.0 1016 143
  104.3 236 33
  106.7 119 17
  106.9 158 22
  107.1 155 22
  107.3 102 14
  108.6 25 3
  108.9 67 10
  109.1 54 8
  113.0 112 16
  113.8 28 4
  114.1 38 5
  120.1 11 2
  124.6 11 2
  124.9 25 4
  125.2 18 2
  125.3 12 2
  126.3 15 2
  127.0 665 94
  127.2 541 76
  130.7 11 2
  131.1 13 2
  131.4 13 2
  131.7 21 3
  132.1 55 8
  133.0 7083 999
  144.7 44 6
  145.1 119 17
  145.3 37 5
  150.9 211 30
  151.1 217 31
  151.9 27 4
  152.3 28 4
  152.9 271 38
  153.1 421 59
  171.2 11 2
//