ACCESSION: MSBNK-MSSJ-MSJ00544
RECORD_TITLE: 2-(4-Nitrophenyl)ethylamine; LC-ESI-QQ; MS2; POSITIVE; [M+H-NH3]+; CID; 10 V
DATE: 2021.02.26
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
AC$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$SPLASH: splash10-0f6x-8900000000-c292933b88bcbfe093ea
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  29.2 2 1
  29.8 225 70
  30.2 105 33
  42.6 23 7
  42.9 71 22
  43.1 21 7
  43.3 9 3
  54.3 3 1
  54.7 12 4
  54.9 12 4
  55.1 28 9
  64.5 2 1
  64.9 8 2
  65.3 4 1
  66.4 3 1
  66.8 3 1
  67.3 5 1
  77 144 45
  77.4 15 5
  77.6 14 4
  77.8 25 8
  78.1 37 12
  90.2 3 1
  90.8 1013 317
  91 1141 357
  91.8 1611 504
  92.1 2518 787
  92.8 9 3
  93.2 10 3
  93.5 2 1
  94 4 1
  94.3 5 2
  102 2 1
  102.3 5 1
  102.9 615 192
  103.2 183 57
  103.4 100 31
  104 3196 999
  104.6 11 3
  105 41 13
  105.3 12 4
  106 2 1
  108.1 2 1
  108.5 2 1
  108.9 3 1
  118.7 43 13
  119 72 23
  119.2 25 8
  120 1790 560
  132.1 9 3
  132.9 178 56
  133.1 126 39
  133.3 85 26
  148.9 3 1
  149.1 2 1
  150 1239 387
//