ACCESSION: MSBNK-MSSJ-MSJ00502
RECORD_TITLE: 2-(4-Methylphenyl)ethylamine; LC-ESI-QQ; MS2; POSITIVE; [M+H]+; CID; 10 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$NAME: 2-(4-Methylphenyl)ethylamine
CH$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$INSTRUMENT: Xevo TQS micro (Waters, MA, USA) coupled to ACQUITY UPLC H-Class (Waters, MA, USA)
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 136.11207
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-3900000000-df70f12aca954b8dfc7e
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  31.2 66 30
  31.9 26 12
  41.3 23 11
  41.7 47 22
  42.2 56 26
  42.4 34 15
  43.0 27 12
  43.1 31 14
  43.9 16 7
  44.7 20 9
  45.9 29 13
  53.7 14 6
  54.1 26 12
  54.9 20 9
  57.1 26 12
  58.7 42 19
  58.9 18 8
  59.2 54 25
  74.2 49 23
  74.9 21 10
  76.7 12 6
  77.0 78 36
  77.5 39 18
  81.0 19 9
  85.3 19 9
  86.0 22 10
  86.3 169 77
  86.5 176 81
  87.5 14 6
  87.8 49 23
  88.1 104 48
  88.4 42 19
  90.8 23 10
  91.1 23 11
  93.1 47 21
  93.4 21 10
  94.6 438 201
  95.0 268 123
  95.3 348 159
  95.8 320 147
  98.3 15 7
  102.9 30 14
  103.4 25 11
  103.6 111 51
  103.9 311 143
  104.1 179 82
  104.3 126 58
  104.7 25 12
  107.1 26 12
  107.8 24 11
  108.0 29 13
  108.5 31 14
  110.9 20 9
  112.7 17 8
  113.8 17 8
  113.9 20 9
  117.0 17 8
  117.6 368 169
  118.1 384 176
  118.4 145 66
  118.9 2180 999
  119.1 1880 862
  119.6 49 22
  119.8 21 9
  121.2 16 7
  131.1 13 6
  135.5 51 23
  135.7 332 152
  135.9 431 198
  136.2 564 258
  140.0 26 12
  141.7 17 8
  144.5 15 7
//