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MassBank Record: MSBNK-MSSJ-MSJ00540

2-(4-Nitrophenyl)ethylamine; LC-ESI-QQ; MS2; POSITIVE; [M+H]+; CID; 20 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-MSSJ-MSJ00540
RECORD_TITLE: 2-(4-Nitrophenyl)ethylamine; LC-ESI-QQ; MS2; POSITIVE; [M+H]+; CID; 20 V
DATE: 2021.02.06
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$NAME: 2-(4-Nitrophenyl)ethylamine
CH$COMPOUND_CLASS: Non-natural product; 4-Nitrophenethylamine
CH$FORMULA: C8H10N2O2
CH$EXACT_MASS: 166.07422
CH$SMILES: C1=CC(=CC=C1CCN)[N+](=O)[O-]
CH$IUPAC: InChI=1S/C8H10N2O2/c9-6-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5-6,9H2
CH$LINK: CAS 24954-67-4
CH$LINK: CHEMSPIDER 85860
CH$LINK: INCHIKEY IOXOZOPLBFXYLM-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:95153

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 ┬Ám, 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$FOCUSED_ION: PRECURSOR_M/Z 167.08150
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-9500000000-4c718b40e41b284f2c94
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  29.9 117.7 89
  42.8 10.37 8
  43.1 11.15 8
  54.9 10.54 8
  55.1 9.794 7
  76.8 22.09 17
  76.9 18.32 14
  77.2 24.53 18
  78.0 118.1 89
  85.0 9.196 7
  91.0 1326 999
  92.0 1194 900
  103.0 208.4 157
  103.4 30.81 23
  103.9 554.1 417
  104.1 396.5 299
  105.1 11.09 8
  118.7 9.905 7
  119.0 28.12 21
  119.3 6.629 5
  120.0 247.5 186
  132.9 13.85 10
  149.8 39.55 30
  150.1 89.82 68
//

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