ACCESSION: MSBNK-MSSJ-MSJ00547
RECORD_TITLE: 2-(4-Nitrophenyl)ethylamine; LC-ESI-QQ; MS2; POSITIVE; [M+H-NH3]+; CID; 40 V
DATE: 2021.03.25
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$NAME: 2-(4-Nitrophenyl)ethylamine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 150.054952
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H-NH3]+

PK$SPLASH: splash10-004i-9100000000-d142dc98ee1fdb147bb9
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  26.6 0.26 6
  29.9 0.88 19
  38.4 0.49 11
  38.7 2.46 53
  38.9 0.94 20
  39.1 2.64 57
  39.7 0.29 6
  40.7 1.46 32
  41.1 0.35 8
  41.3 0.45 10
  49.6 1.00 21
  49.9 2.00 43
  50.2 1.38 30
  50.7 4.23 91
  50.9 7.26 156
  51.1 4.52 97
  51.3 3.79 82
  51.6 1.30 28
  51.9 4.27 92
  52.1 2.36 51
  52.4 1.14 25
  52.8 0.38 8
  53.2 0.36 8
  62.5 0.48 10
  62.9 3.47 75
  63.3 1.79 39
  64.0 0.29 6
  64.2 0.37 8
  64.8 4.84 104
  65.1 6.49 140
  74.2 0.22 5
  74.8 0.36 8
  75.2 0.57 12
  75.7 0.84 18
  76.0 0.70 15
  77.0 46.36 999
  77.3 14.11 304
  77.9 15.98 344
  78.2 15.61 336
  88.7 0.49 11
  89.1 1.00 22
  90.7 4.53 98
  90.9 3.95 85
  91.1 8.55 184
  91.7 0.29 6
  101.7 0.83 18
  101.8 0.73 16
  102.2 1.23 27
  102.9 11.62 250
  103.2 6.02 130
  103.9 0.39 8
//