ACCESSION: MSBNK-MSSJ-MSJ00499
RECORD_TITLE: 2-(4-Methoxyphenyl)ethylamine; LC-ESI-QQ; MS2; POSITIVE; [M+H-NH3]+; CID; 30 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$NAME: 2-(4-Methoxyphenyl)ethylamine
CH$COMPOUND_CLASS: Non-natural product; Phenethylamine
CH$FORMULA: C₉H₁₃NO
CH$EXACT_MASS: 151.09971
CH$SMILES: COC1=CC=C(C=C1)CCN
CH$IUPAC: InChI=1S/C9H13NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7,10H2,1H3
CH$LINK: CAS 55-81-2
CH$LINK: CHEBI 266039
CH$LINK: CHEMSPIDER 4496
CH$LINK: INCHIKEY LTPVSOCPYWDIFU-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:4657

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$CHROMATOGRAPHY: FLOW_GRADIENT 0-2 min, 100% MPB; 2-2.5 min, 90-70% MPB; 2.5-3 min, 70% MPB; 3-5 min, 100% MPB
AC$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
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C

MS$FOCUSED_ION: PRECURSOR_M/Z 135.08044
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H-NH3]+

PK$SPLASH: splash10-004l-9000000000-87624aa4e18e9058a5d5
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  28.9 2 2
  38.1 3 2
  38.9 27 22
  39.2 10 8
  39.8 3 2
  40.6 9 7
  40.9 20 16
  41.3 6 5
  49.8 3 2
  50.1 3 2
  50.8 98 78
  51.0 162 128
  51.7 3 2
  51.8 3 3
  52.1 10 8
  52.7 5 4
  53.1 11 9
  54.9 8 6
  55.1 9 7
  62.6 5 4
  63.0 15 12
  63.2 9 7
  63.8 23 19
  64.1 29 23
  64.3 7 6
  65.0 183 145
  65.8 7 5
  66.0 6 4
  66.2 4 3
  67.2 2 2
  75.0 2 2
  75.6 2 2
  75.9 3 2
  77.0 1021 811
  77.2 445 353
  77.8 27 22
  78.0 78 62
  79.0 332 264
  89.0 15 12
  89.8 10 8
  91.0 1258 999
  91.8 43 34
  92.0 116 92
  92.6 3 2
  92.8 12 10
  93.1 10 8
  94.0 30 24
  100.8 3 2
  101.2 2 2
  101.9 18 14
  102.2 17 14
  103.0 224 178
  104.0 10 8
  104.3 3 2
  104.9 33 26
  105.2 18 14
  106.8 2 2
  107.9 19 15
  108.2 9 7
  118.0 6 5
  118.7 12 9
  119.1 35 28
  119.9 14 11
  120.2 8 6
  120.4 4 3
  134.1 3 3
  134.7 3 3
  135.1 4 3
//