ACCESSION: MSBNK-MSSJ-MSJ00517
RECORD_TITLE: 2-(4-Fluorophenyl)ethylamine; LC-ESI-QQ; MS2; POSITIVE; [M+H-NH3]+; CID; 40 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$NAME: 2-(4-Fluorophenyl)ethylamine
CH$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$FOCUSED_ION: PRECURSOR_M/Z 123.06046
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H-NH3]+

PK$SPLASH: splash10-0fb9-9000000000-e0933fa6b65aabd7732e
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  30.9 0.5 4
  32.5 0.2 2
  32.8 0.2 2
  33.1 0.6 6
  36.7 0.2 2
  37.9 0.2 2
  38.2 0.2 2
  38.7 1.8 17
  38.9 1.2 12
  39.2 1.1 11
  41.1 0.2 2
  44.7 0.3 3
  45.0 0.4 4
  46.0 0.2 2
  47.0 0.2 2
  47.6 0.2 2
  48.7 0.3 3
  48.9 0.3 3
  49.2 0.4 4
  49.6 1.2 11
  49.7 1.3 12
  50.2 3.2 31
  50.6 16.3 155
  50.9 33.3 317
  51.0 44.0 418
  51.9 0.2 2
  52.1 0.2 2
  52.7 0.4 4
  53.0 1.0 9
  55.1 0.2 2
  56.6 1.2 11
  56.8 1.4 13
  57.0 4.3 41
  58.8 0.3 3
  59.3 0.2 2
  60.9 0.3 2
  61.6 0.3 3
  61.8 0.3 3
  62.1 0.4 4
  62.3 0.3 3
  62.8 2.2 21
  63.2 0.8 8
  68.2 0.3 3
  68.9 4.9 47
  69.2 2.7 25
  69.5 0.4 4
  69.7 0.5 4
  69.9 0.3 3
  70.1 0.8 8
  70.8 0.3 3
  72.8 0.4 4
  74.0 32.9 313
  74.8 31.6 300
  75.0 52.4 498
  75.6 0.3 3
  75.9 0.6 5
  76.1 0.4 4
  77.0 105.0 999
  80.5 0.2 2
  80.7 0.4 4
  81.0 0.3 3
  81.2 0.3 3
  81.4 0.3 3
  82.6 0.4 4
  82.8 0.3 3
  83.1 0.5 5
  83.3 0.6 5
  84.0 0.2 2
  92.8 0.3 3
  93.4 0.2 2
  93.9 0.4 4
  94.2 0.3 3
  94.8 8.7 83
  95.0 7.9 75
  95.3 4.1 39
  95.7 0.5 5
  95.9 1.1 10
  96.0 0.4 4
  96.3 1.2 12
  96.8 0.4 4
  97.1 0.8 8
  97.2 0.4 4
  100.4 0.4 3
  100.8 2.3 22
  101.1 5.6 54
  101.7 1.3 13
  102.2 1.4 13
  102.7 1.7 16
  103.0 0.9 9
  103.3 1.6 15
  106.6 0.3 3
  106.9 0.5 4
  107.2 0.3 3
  120.8 0.2 2
  121.0 0.2 2
  121.2 0.2 2
  121.4 0.2 2
  123.1 0.2 2
//