ACCESSION: MSBNK-MSSJ-MSJ00543
RECORD_TITLE: 2-(4-Nitrophenyl)ethylamine; LC-ESI-QQ; MS2; POSITIVE; [M+H]+; CID; 50 V
DATE: 2021.01.29
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 167.08150
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-9100000000-db670c89fb1d7e5fb770
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  29.7 14.62 11
  30.1 22.97 17
  38.0 11.11 8
  38.4 21.82 17
  38.7 64.55 49
  39.1 85.1 65
  39.3 31.86 24
  40.7 32.16 24
  40.9 12.72 10
  41.1 29.93 23
  41.4 12.51 10
  49.8 61.21 47
  50.1 22.29 17
  50.4 38.99 30
  50.8 144.5 110
  51.1 224.8 171
  51.7 88.81 68
  52.1 146.7 112
  52.7 9.346 7
  53.2 10.78 8
  62.4 8.542 6
  62.8 40.6 31
  63.0 94.38 72
  64.5 39.23 30
  64.8 120.3 92
  65.0 175.6 134
  65.2 117.5 89
  75.1 9.002 7
  75.9 53.1 40
  76.2 14.31 11
  77.0 1313 999
  78.0 496.4 378
  78.2 335 255
  88.7 12.82 10
  89.0 11.76 9
  90.1 7.628 6
  90.7 188.9 144
  91.0 604.9 460
  101.7 14.72 11
  102.0 27.04 21
  102.2 19.66 15
  102.7 96.11 73
  103.0 286.7 218
  103.2 165.2 126
  103.9 11.98 9
  104.3 7.68 6
//