ACCESSION: MSBNK-MSSJ-MSJ00525
RECORD_TITLE: 2-(4-Chlorophenyl)ethylamine; LC-ESI-QQ; MS2; POSITIVE; [M+H-NH3]+; CID; 30 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$NAME: 2-(4-Chlorophenyl)ethylamine
CH$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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 139.03091
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H-NH3]+

PK$SPLASH: splash10-004i-9200000000-0549fb05f9f2dd038c3c
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  38.8 2.346 2
  39.2 1.883 2
  49.9 4.048 4
  50.9 225.3 212
  51.8 2.709 3
  52.1 2.623 2
  52.8 2.365 2
  62.8 3.992 4
  63.1 3.213 3
  65.1 2.274 2
  73.9 3.422 3
  74.2 2.902 3
  74.7 20.92 20
  74.9 21.94 21
  75.2 26.78 25
  75.7 3.272 3
  77.0 1062 999
  78.0 176 166
  85.2 1.621 2
  98.8 1.626 2
  100.9 10.56 10
  101.2 5.054 5
  101.4 2.017 2
  102.0 53.49 50
  102.8 77.37 73
  103.0 151.2 142
  103.7 30.18 28
  104.0 62.57 59
  110.9 13.48 13
  111.1 7.929 7
  139.1 3.226 3
//