ACCESSION: MSBNK-MSSJ-MSJ00506
RECORD_TITLE: 2-(4-Methylphenyl)ethylamine; LC-ESI-QQ; MS2; POSITIVE; [M+H-NH3]+; CID; 20 V
DATE: 2020.12.24
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: CHEMBL 103299
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 119.08553
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H-NH3]+

PK$SPLASH: splash10-0006-9300000000-ea7011ee4731b5a0361e
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  30.2 36.34 6
  38 35.79 6
  38.7 70.38 11
  39.2 48.87 8
  40.6 624.7 101
  41 1658 268
  41.4 205.6 33
  42 182.2 29
  42.2 39.87 6
  42.6 62.67 10
  42.9 87.67 14
  43.2 147.6 24
  43.9 65.29 11
  46.2 155.7 25
  46.6 72.3 12
  48.2 46.74 8
  48.4 32.87 5
  50 43.86 7
  50.8 66.44 11
  50.9 119.3 19
  51.1 44.12 7
  52.4 39.9 6
  52.9 69.88 11
  53.2 17.23 3
  54.9 29.71 5
  57 57.49 9
  57.3 37.69 6
  57.6 50.12 8
  57.8 31.43 5
  59.3 28.4 5
  59.7 41.09 7
  60.2 140.3 23
  63.1 52.69 9
  64.4 72.9 12
  64.9 1756 284
  65.3 415 67
  67.1 286.1 46
  67.7 62.71 10
  67.9 41 7
  68.2 31.06 5
  68.9 45.57 7
  69.2 55.64 9
  71.5 37.36 6
  71.7 31.27 5
  71.9 95.94 16
  72.1 96.1 16
  73.3 39.37 6
  74.7 46.49 8
  76.6 679 110
  76.8 2047 331
  77.2 2500 405
  77.4 494.7 80
  77.6 284.4 46
  78 579.9 94
  78.3 516 84
  78.6 181.7 29
  78.8 232.2 38
  79.1 402.1 65
  89.4 56.33 9
  89.9 37.34 6
  90.4 139 22
  90.7 4267 691
  91 6173 999
  91.2 4338 702
  92.6 43.47 7
  92.9 272.8 44
  93.1 276.6 45
  95.7 35.76 6
  98.1 36.78 6
  101.8 169.8 27
  102.2 121.4 20
  102.5 305 49
  102.7 389.4 63
  102.9 574.7 93
  103.1 1089 176
  103.4 426.9 69
  103.6 434.6 70
  104 2131 345
  104.3 697.1 113
  108.7 51.28 8
  109.5 41.33 7
  109.7 45 7
  112.4 65.49 11
  112.6 45.82 7
  113.1 138.4 22
  113.6 61.17 10
  114.5 92.83 15
  114.7 220.9 36
  114.9 313.5 51
  115.1 712.9 115
  115.3 244 39
  116.1 54.09 9
  116.4 32.54 5
  116.6 320.3 52
  116.8 767.8 124
  117.1 993.9 161
  117.2 918.3 149
  118.3 66.65 11
  118.6 407.9 66
  118.9 256.1 41
  119.2 745.7 121
//