ACCESSION: MSBNK-MSSJ-MSJ00501
RECORD_TITLE: 2-(4-Methylphenyl)ethylamine; ESI-QQ; MS; POSITIVE
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: The sample was injected by direct infusion.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: 2-(4-Methylphenyl)ethylamine
CH$COMPOUND_CLASS: Non-natural product; Phenethylamine
CH$FORMULA: C₉H₁₃N
CH$EXACT_MASS: 135.10480
CH$SMILES: CC1=CC=C(C=C1)CCN
CH$IUPAC: InChI=1S/C9H13N/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6-7,10H2,1H3
CH$LINK: CAS 3261-62-9
CH$LINK: CHEMSPIDER 69207
CH$LINK: INCHIKEY VKJXAQYPOTYDLO-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:76751

AC$INSTRUMENT: Xevo TQS micro (Waters, MA, USA)
AC$INSTRUMENT_TYPE: ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI

PK$SPLASH: splash10-014i-0900000000-e528ccab8bc121615353
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  74.1 83.19 16
  81.5 184.1 35
  91 369.7 70
  94 44.52 8
  97.5 117.1 22
  97.7 102.9 20
  102.1 252.2 48
  102.9 38.93 7
  104.1 75.8 14
  105.4 31.7 6
  109.2 29.03 6
  109.9 46.85 9
  110.1 63.96 12
  111 47.12 9
  117.1 171.1 32
  119.1 5260 999
  120.1 567.5 108
  121.1 45.92 9
  126 98.1 19
  130.4 136 26
  135.2 39.06 7
  136.2 449.8 85
  137.2 56.9 11
  139.1 29.35 6
  151.1 38.72 7
  155.1 29.84 6
  156.1 96.84 18
  158.1 84.53 16
  160.2 37.02 7
  167.1 199.2 38
  181.1 36.58 7
  183 110.3 21
  184.9 29.25 6
  185.2 45.82 9
  190.1 35.6 7
  202.2 28.96 6
//