ACCESSION: MSBNK-MSSJ-MSJ00516
RECORD_TITLE: 2-(4-Fluorophenyl)ethylamine; LC-ESI-QQ; MS2; POSITIVE; [M+H-NH3]+; CID; 30 V
DATE: 2021.01.30
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 123.060455
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H-NH3]+

PK$SPLASH: splash10-004i-9000000000-2acdb8f782d92748b364
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  51.0 193 282
  51.3 35.06 51
  56.7 3.174 5
  56.9 3.387 5
  62.9 4.699 7
  68.8 3.18 5
  73.9 17.37 25
  74.1 4.074 6
  74.3 6.282 9
  74.9 92.62 135
  75.0 111.4 163
  77.0 684.7 999
  82.8 4.193 6
  94.8 57.05 83
  95.1 49.76 73
  96.0 5.395 8
  96.7 5.354 8
  97.0 6.117 9
  97.3 5.625 8
  100.6 10.29 15
  101.0 35.49 52
  101.8 6.087 9
  102.1 11.51 17
  102.8 21.71 32
  103.0 15.76 23
  103.2 15.06 22
  121.0 4.705 7
  123.0 3.161 5
//