ACCESSION: MSBNK-MSSJ-MSJ00495
RECORD_TITLE: 2-(4-Methoxyphenyl)ethylamine; LC-ESI-QQ; MS2; POSITIVE; [M+H]+; CID; 30 V
DATE: 2021.01.27
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$FOCUSED_ION: PRECURSOR_M/Z 152.10699
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-9200000000-649a66d0605c85a23ed9
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  39.1 44.87 7
  40.8 44.49 7
  50.6 82.93 14
  50.8 93.52 15
  51.2 126.8 21
  64.1 37.74 6
  64.7 81.03 13
  65 106.5 17
  65.3 56.72 9
  76.2 39.05 6
  77 6124 999
  77.8 60.68 10
  78 43.65 7
  78.2 64.77 11
  78.7 1180 192
  79 2255 368
  90.7 736.6 120
  91 2276 371
  91.6 73.46 12
  92 569.1 93
  92.3 195.5 32
  93.9 76.79 13
  101.8 55.42 9
  101.9 47.97 8
  102.2 53.04 9
  102.9 1341 219
  103.1 593.2 97
  103.3 601.6 98
  104.1 94.37 15
  104.6 101 16
  104.8 334.5 55
  105 203.8 33
  105.2 175.8 29
  105.4 145 24
  108.1 63.02 10
  118.7 74.54 12
  118.9 89.6 15
  119.2 59.56 10
  119.4 66.81 11
  119.7 43.63 7
  119.9 156.3 25
  120.2 145.1 24
  134.7 44.32 7
  135.2 50.2 8
  135.4 38.32 6
//