ACCESSION: MSBNK-MSSJ-MSJ00496
RECORD_TITLE: 2-(4-Methoxyphenyl)ethylamine; LC-ESI-QQ; MS2; POSITIVE; [M+H]+; CID; 40 V
DATE: 2021.02.19
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$CHROMATOGRAPHY: FLOW_GRADIENT 0-2 min, 100% MPB; 2-2.5 min, 90-70% MPB; 2.5-3 min, 70% MPB; 3-5 min, 100% MPB
AC$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
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C

MS$FOCUSED_ION: PRECURSOR_M/Z 152.10699
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004l-9000000000-db3293c314786d34c238
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  28.7 4 2
  28.9 12 4
  30.2 5 2
  37.2 7 3
  38.5 21 8
  38.8 30 11
  39.0 64 23
  39.6 4 2
  40.4 16 6
  41.0 19 7
  41.1 12 4
  41.4 12 4
  42.1 4 2
  45.4 5 2
  49.9 7 3
  50.2 19 7
  50.6 205 73
  50.8 119 43
  51.1 356 128
  51.3 75 27
  51.5 5 2
  51.7 4 2
  52.0 24 8
  52.3 12 4
  53.0 8 3
  53.2 24 9
  55.0 23 8
  59.8 6 2
  60.5 5 2
  61.8 5 2
  62.0 5 2
  62.6 5 2
  62.8 38 14
  63.2 58 21
  63.7 23 8
  64.0 62 22
  64.3 69 25
  64.7 142 51
  64.9 137 49
  65.1 173 62
  66.0 46 16
  74.2 5 2
  74.5 5 2
  75.1 10 4
  75.3 5 2
  75.8 14 5
  76.2 17 6
  76.9 2785 999
  77.8 98 35
  78.1 71 25
  78.6 85 31
  78.7 130 46
  79.1 298 107
  79.4 43 15
  80.0 6 2
  88.9 24 8
  89.2 7 2
  89.4 7 3
  89.6 5 2
  89.9 21 8
  90.1 19 7
  90.7 650 233
  91.0 730 262
  91.1 949 340
  91.8 99 35
  92.2 64 23
  92.6 17 6
  92.9 21 7
  93.5 17 6
  94.2 16 6
  94.7 5 2
  94.9 4 2
  100.6 4 2
  100.8 10 4
  101.1 11 4
  101.7 26 9
  102.0 40 14
  102.3 14 5
  102.8 123 44
  103.1 167 60
  103.5 13 5
  103.7 13 5
  103.9 16 6
  104.3 6 2
  104.8 5 2
  105.1 22 8
  105.3 9 3
  107.7 15 5
  108.0 9 3
  108.5 5 2
  115.2 11 4
  118.6 17 6
  118.9 11 4
  119.1 13 5
  119.3 15 5
  119.6 5 2
  120.2 15 5
  120.4 6 2
  132.9 4 2
  134.1 7 2
//