ACCESSION: MSBNK-MSSJ-MSJ00503
RECORD_TITLE: 2-(4-Methylphenyl)ethylamine; LC-ESI-QQ; MS2; POSITIVE; [M+H]+; CID; 20 V
DATE: 2020.12.25
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 136.1121
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00kf-9500000000-6955d8a5aae67c33b849
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  31.2 37.02 32
  40.5 47.02 41
  40.8 54.34 47
  41.3 151.2 132
  41.6 44.49 39
  42.1 91.7 80
  42.3 38.63 34
  42.5 50.48 44
  47.2 41.01 36
  57.6 51.32 45
  59.3 46.59 41
  62.7 242 211
  63.3 70.14 61
  65.2 35.64 31
  65.3 46.44 41
  72.4 43.81 38
  72.8 60.18 53
  74.5 76.88 67
  74.9 74.79 65
  75.2 100.1 87
  76.6 88.58 77
  77.1 151.4 132
  78.9 58.43 51
  79.2 128.5 112
  87.5 51.35 45
  87.6 66.73 58
  88.1 123.7 108
  88.3 75.45 66
  90.5 139.5 122
  90.9 1144 999
  91.2 299.8 262
  92.1 37.42 33
  92.6 63 55
  92.9 39.43 34
  93.4 46.17 40
  97.7 36.58 32
  98.7 44.92 39
  102.6 46.51 41
  103.2 67.39 59
  103.8 146.8 128
  108.1 38.28 33
  109 38.68 34
  109.2 40.3 35
  114.8 43.5 38
  115.1 38.82 34
  115.3 55.62 49
  116.6 145.9 127
  116.9 245.3 214
  117.1 148 129
  117.3 51.56 45
  118.4 49.78 43
  118.9 308.5 269
  119.2 460.8 402
  119.4 53.9 47
  120.9 73.34 64
  128.1 39.11 34
  135.8 53.28 47
  136.1 52.77 46
  136.3 57.76 50
//