ACCESSION: MSBNK-MSSJ-MSJ00526
RECORD_TITLE: 2-(4-Chlorophenyl)ethylamine; LC-ESI-QQ; MS2; POSITIVE; [M+H-NH3]+; CID; 40 V
DATE: 2021.02.26
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 139.0309
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H-NH3]+

PK$SPLASH: splash10-0fb9-9100000000-a1457b873a521f4d8f5e
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  38.7 19 8
  38.9 14 6
  39.2 19 8
  49.5 17 7
  49.9 78 32
  50.2 39 16
  50.8 788 325
  51.0 968 400
  51.8 41 17
  52.2 30 12
  62.6 18 7
  62.8 26 11
  63.1 34 14
  65.1 14 6
  72.8 19 8
  73.1 15 6
  73.8 47 19
  73.9 29 12
  74.2 54 22
  74.7 115 47
  75.0 272 112
  75.8 34 14
  76.1 23 10
  77.0 2420 999
  78.0 491 203
  78.3 94 39
  84.7 14 6
  84.9 15 6
  85.2 14 6
  102.1 137 57
  102.6 64 27
  103.0 419 173
  103.9 37 15
  104.1 33 13
  104.3 21 9
  110.9 17 7
//