ACCESSION: MSBNK-MSSJ-MSJ00513
RECORD_TITLE: 2-(4-Fluorophenyl)ethylamine; LC-ESI-QQ; MS2; POSITIVE; [M+H]+; CID; 40 V
DATE: 2021.01.28
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$NAME: 2-(4-Fluorophenyl)ethylamine
CH$COMPOUND_CLASS: Non-natural product; Phenethylamine
CH$FORMULA: C₈H₁₀FN
CH$EXACT_MASS: 139.07972
CH$SMILES: C1=CC(=CC=C1CCN)F
CH$IUPAC: InChI=1S/C8H10FN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2
CH$LINK: CAS 1583-88-6
CH$LINK: CHEMSPIDER 4492
CH$LINK: INCHIKEY CKLFJWXRWIQYOC-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:4653

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$FOCUSED_ION: PRECURSOR_M/Z 140.08700
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-9000000000-ea49438749b0a8d87e8e
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  39.0 26.05 6
  49.9 75.35 17
  50.2 36.63 8
  50.5 268.1 61
  50.8 1550 351
  51.1 1644 372
  53.3 27.36 6
  57.0 64.39 15
  63.2 25.62 6
  68.8 45.7 10
  69.2 25.35 6
  73.6 33.27 8
  73.9 225.3 51
  74.2 53.94 12
  74.8 619.6 140
  75.1 791.7 179
  75.3 280.4 63
  75.6 27.85 6
  76.0 24.66 6
  76.2 53.71 12
  76.7 1988 450
  77.0 4413 999
  77.3 1930 437
  83.0 32.67 7
  94.6 160.8 36
  94.8 111.3 25
  95.0 542.6 123
  95.7 45.9 10
  96.1 51.13 12
  96.6 43.56 10
  97.0 86.22 20
  100.6 53.21 12
  100.8 111.8 25
  101.0 62.74 14
  101.2 147.6 33
  101.8 44.9 10
  102.0 40.23 9
  102.2 71.24 16
  102.5 47.5 11
  102.7 181.5 41
  103.0 128.3 29
  103.2 311 70
  123.0 29.04 7
//