ACCESSION: MSBNK-MSSJ-MSJ00546
RECORD_TITLE: 2-(4-Nitrophenyl)ethylamine; LC-ESI-QQ; MS2; POSITIVE; [M+H-NH3]+; CID; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-004i-9200000000-70aa6a73bcf36d79dd75
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  29.9 59.74 63
  38.5 7.72 8
  38.8 23.49 25
  39.1 16.14 17
  40.6 5.784 6
  40.9 13.85 15
  41.2 4.962 5
  41.4 4.565 5
  42.8 5.949 6
  49.7 9.239 10
  50.1 8.262 9
  50.6 44.05 46
  50.9 75.56 80
  51.2 56.24 59
  51.6 10.18 11
  52.0 43.07 45
  52.2 18.72 20
  52.9 5.632 6
  53.2 5.21 5
  62.6 9.775 10
  62.8 12.69 13
  63.0 7.412 8
  63.3 10.39 11
  64.2 7.317 8
  64.3 6.213 7
  64.7 52.88 56
  64.9 54.36 57
  65.2 122 129
  75.0 4.341 5
  75.5 7.642 8
  75.8 11.76 12
  75.9 5.347 6
  76.2 14.75 16
  76.7 451.5 476
  77.1 947.8 999
  77.9 776.4 818
  78.1 674.6 711
  88.6 8.713 9
  88.9 7.339 8
  89.1 4.982 5
  89.3 8.86 9
  90.0 5.15 5
  90.8 623.9 658
  91.0 292.4 308
  91.2 414.1 436
  91.9 11.57 12
  92.3 7.355 8
  101.7 15.08 16
  101.8 24.17 25
  102.1 20.85 22
  102.9 564 594
  103.1 579.5 611
  103.9 80.19 85
  104.2 49.91 53
//