ACCESSION: MSBNK-MSSJ-MSJ00507
RECORD_TITLE: 2-(4-Methylphenyl)ethylamine; LC-ESI-QQ; MS2; POSITIVE; [M+H-NH3]+; CID; 30 V
DATE: 2020.03.18
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$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$SPLASH: splash10-002f-9100000000-51883f63cfe33e8a8310
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  37.2 73.77 27
  38.4 65.35 24
  38.5 67.17 24
  38.7 107.5 39
  39.1 282.5 102
  39.4 25.41 9
  40.1 27.02 10
  40.6 87.39 32
  40.8 186.7 67
  41.3 101.6 37
  41.4 48.73 18
  42.2 28.7 10
  42.8 38.81 14
  43.5 37.03 13
  43.7 20.28 7
  46.2 43.15 16
  46.6 55.27 20
  46.8 21.71 8
  48.4 100.4 36
  48.8 29.73 11
  49.8 25.53 9
  50.4 22.38 8
  50.6 63.01 23
  50.8 224.8 81
  51.1 173.4 63
  51.3 301.8 109
  52.2 67.32 24
  52.9 42.7 15
  55.1 49.48 18
  55.6 45.57 16
  57.1 26.89 10
  58 32.78 12
  58.2 17.41 6
  61 19.79 7
  62.8 89.41 32
  63.4 49.93 18
  64.5 144.7 52
  64.9 1047 378
  65.2 1033 373
  66.9 23.33 8
  67.1 21.14 8
  67.7 78.35 28
  67.9 32.78 12
  68.7 59.98 22
  71.6 41.42 15
  71.8 39.15 14
  72.1 38.27 14
  73.5 31.46 11
  74.5 34.05 12
  74.9 40.45 15
  75.4 25.03 9
  76.1 37.55 14
  76.3 38.86 14
  76.5 167.3 60
  77 2767 999
  77.6 123.3 45
  77.8 261.8 95
  78.1 246.8 89
  78.3 117.8 43
  79.1 47.7 17
  79.3 15.38 6
  86.5 21.65 8
  86.7 24.94 9
  89.1 19.52 7
  90.4 30.1 11
  90.6 772.9 279
  91 1267 457
  91.3 735 265
  91.6 33.02 12
  96.5 18.04 7
  97.2 26.61 10
  101 34.64 13
  101.7 28.4 10
  102.2 31.76 11
  102.5 60.57 22
  102.9 661.4 239
  103.3 274 99
  103.7 70.62 25
  104 151.7 55
  104.2 92.18 33
  104.4 186 67
  104.9 32.01 12
  113.8 19.98 7
  114.6 22.79 8
  115 30.4 11
  115.2 139.6 50
  115.4 47.68 17
  116.8 42.32 15
  117.2 77.23 28
  118.6 18.29 7
  119 20.01 7
  120.5 22.75 8
  122.6 37.74 14
//