ACCESSION: MSBNK-MSSJ-MSJ00545
RECORD_TITLE: 2-(4-Nitrophenyl)ethylamine; LC-ESI-QQ; MS2; POSITIVE; [M+H-NH3]+; CID; 20 V
DATE: 2020.12.25
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 150.05495
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H-NH3]+

PK$SPLASH: splash10-0f96-9400000000-1027baea5e6a9c8835d1
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  76.7 239.1 101
  77 438 185
  77.2 279.5 118
  77.9 1003 423
  78.1 349.2 147
  78.3 217.5 92
  90.7 1156 487
  91 2371 999
  91.8 208.2 88
  92 175 74
  92.2 168.2 71
  102.9 801.4 338
  103.1 797.7 336
  104 987.1 416
  104.2 503.1 212
//