ACCESSION: MSBNK-MSSJ-MSJ00504
RECORD_TITLE: 2-(4-Methylphenyl)ethylamine; LC-ESI-QQ; MS2; POSITIVE; [M+H]+; CID; 30 V
DATE: 2021.01.30
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$FOCUSED_ION: PRECURSOR_M/Z 136.112072
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-9200000000-76fc32791ead0b884b9b
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  30.5 2.304 68
  40.6 1.52 45
  41.1 4.474 131
  41.6 1.887 55
  41.8 1.686 50
  42 2.878 85
  42.7 3.553 104
  44.8 1.35 40
  45 5.945 175
  45.4 1.387 41
  46.7 4.723 139
  47.1 5.138 151
  53.6 2.118 62
  54.5 0.4873 14
  55 1.796 53
  56.9 0.5739 17
  57.2 0.8849 26
  58.3 1.807 53
  58.8 0.8702 26
  59.7 2.117 62
  61.2 2.153 63
  62.5 9.323 274
  62.8 3.198 94
  63.1 9.714 285
  63.3 1.733 51
  64.2 1.517 45
  64.9 10.49 308
  65.2 7.852 231
  65.9 3.111 91
  66.8 2.21 65
  72.8 4.457 131
  73.2 0.9566 28
  74.6 1.338 39
  76.5 0.7106 21
  76.7 1.773 52
  77 6.327 186
  77.9 2.358 69
  78.3 5.199 153
  78.6 1.885 55
  79.1 1.238 36
  86.7 2.153 63
  90.6 4.876 143
  90.8 11.71 344
  91 34.01 999
  91.2 14.96 439
  91.4 2.574 76
  91.7 2.464 72
  102.8 6.714 197
  103.3 5.869 172
  103.7 2.954 87
  103.9 2.825 83
  104 2.584 76
  108.5 4.196 123
  109.2 3.555 104
  115 1.826 54
  115.3 8.67 255
  117.3 2.64 78
  117.6 2.542 75
  118.4 2.679 79
  119.7 1.933 57
  125.2 3.138 92
  131.3 2.22 65
  144.8 1.694 50
//