ACCESSION: MSBNK-MSSJ-MSJ00524
RECORD_TITLE: 2-(4-Chlorophenyl)ethylamine; LC-ESI-QQ; MS2; POSITIVE; [M+H-NH3]+; CID; 20 V
DATE: 2020.12.14
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$NAME: 2-(4-Chlorophenyl)ethylamine
CH$COMPOUND_CLASS: Non-natural product; Phenethylamine
CH$FORMULA: C₈H₁₀ClN
CH$EXACT_MASS: 155.05017
CH$SMILES: C1=CC(=CC=C1CCN)Cl
CH$IUPAC: InChI=1S/C8H10ClN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2
CH$LINK: CAS 156-41-2
CH$LINK: CHEMBL 477764
CH$LINK: CHEMSPIDER 60755
CH$LINK: INCHIKEY SRXFXCKTIGELTI-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:67430

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 139.03091
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H-NH3]+

PK$SPLASH: splash10-0ufr-7900000000-296250739c31555ce2ae
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  50.9 18.37 8
  51.2 11.74 5
  77 2224 999
  78 80.68 36
  78.2 51.66 23
  100.8 10.92 5
  101.8 55.2 25
  102 73.42 33
  103 2080 934
  103.9 185.8 83
  104.1 283.2 127
  110.9 17.18 8
  139 63.31 28
  139.2 28.51 13
//