ACCESSION: MSBNK-MSSJ-MSJ00512
RECORD_TITLE: 2-(4-Fluorophenyl)ethylamine; LC-ESI-QQ; MS2; POSITIVE; [M+H]+; CID; 30 V
DATE: 2020.12.27
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: CHEMBL 217315
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 140.08700
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-9300000000-c553ec67ba9e5373ba5b
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  50.9 255.1 116
  74.5 12.26 6
  74.8 66.09 30
  75.1 88.97 40
  76.9 2201 999
  77.2 925.5 420
  94.8 93.02 42
  95.1 74.73 34
  95.3 36.81 17
  96.8 42.21 19
  97 34.57 16
  97.2 34.42 16
  100.6 21.77 10
  100.8 46.16 21
  101.1 102.4 46
  101.7 18.62 8
  102 81.43 37
  102.7 195 89
  102.9 206.2 94
  103 409.5 186
  103.4 131.6 60
  120.8 13.91 6
  121.1 23.32 11
  122.9 31.83 14
  123.3 20.31 9
//