ACCESSION: MSBNK-MSSJ-MSJ00500
RECORD_TITLE: 2-(4-Methoxyphenyl)ethylamine; LC-ESI-QQ; MS2; POSITIVE; [M+H-NH3]+; CID; 40 V
DATE: 2020.12.27
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$NAME: 2-(4-Methoxyphenyl)ethylamine
CH$COMPOUND_CLASS: Non-natural product; Phenethylamine
CH$FORMULA: C₉H₁₃NO
CH$EXACT_MASS: 151.09971
CH$SMILES: COC1=CC=C(C=C1)CCN
CH$IUPAC: InChI=1S/C9H13NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7,10H2,1H3
CH$LINK: CAS 55-81-2
CH$LINK: CHEBI 266039
CH$LINK: CHEMSPIDER 4496
CH$LINK: INCHIKEY LTPVSOCPYWDIFU-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:4657

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 135.08044
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H-NH3]+

PK$SPLASH: splash10-002f-9000000000-0b388d9e04225684d2d5
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  37.8 36.35 12
  38.9 361.8 122
  39.2 151.4 51
  39.9 14.73 5
  40.1 37.84 13
  40.8 235.4 79
  41.2 86.32 29
  50 50.73 17
  50.2 27.18 9
  50.9 1245 418
  51.1 858 288
  51.9 108.7 37
  52.2 56.65 19
  52.8 31.59 11
  53 35.63 12
  53.2 36.77 12
  62.7 139.8 47
  62.9 123.8 42
  63.1 58.88 20
  63.3 84.83 29
  63.5 27.26 9
  63.9 168.4 57
  64.1 117.1 39
  64.9 906.4 305
  65.1 905.3 304
  65.7 25.82 9
  66.1 72.95 25
  74.8 19.68 7
  76.1 33.91 11
  76.8 1036 348
  77 2364 795
  77.8 124.2 42
  78 102.7 35
  78.2 94.83 32
  78.6 66.53 22
  79 166.1 56
  79.2 135.6 46
  88.8 39.85 13
  89 57.07 19
  89.3 29.95 10
  89.6 13.76 5
  90.1 50.53 17
  90.8 1825 613
  91 2972 999
  91.7 35.2 12
  92 146.8 49
  92.3 64.94 22
  92.8 30.2 10
  93.7 14.74 5
  94 32.49 11
  94.2 16.64 6
  102 45.65 15
  102.3 15.93 5
  103 137.7 46
  103.2 75.82 25
  103.4 34.47 12
  105.1 37.84 13
  107.9 19.8 7
  119.1 21.49 7
//