ACCESSION: MSBNK-MSSJ-MSJ00548
RECORD_TITLE: 2-(4-Nitrophenyl)ethylamine; LC-ESI-QQ; MS2; POSITIVE; [M+H-NH3]+; CID; 50 V
DATE: 2020.12.14
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: CHEMBL 502343
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$FOCUSED_ION: PRECURSOR_M/Z 150.05495
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H-NH3]+

PK$SPLASH: splash10-0fb9-9000000000-612cd5124c24db2c6197
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  25.1 35 5
  25.8 76 12
  26.7 51 8
  26.9 104 16
  27.3 59 9
  27.8 33 5
  29.6 40 6
  29.8 157 25
  30.3 41 7
  36.6 29 5
  37.2 37 6
  37.8 179 28
  38.2 252 40
  38.7 1868 294
  39.1 2733 430
  39.4 505 80
  39.6 31 5
  40.4 82 13
  40.6 115 18
  41.0 525 83
  41.3 517 81
  43.3 65 10
  45.4 45 7
  49.2 51 8
  49.5 521 82
  50.0 2094 330
  50.5 1478 233
  50.8 4181 658
  51.0 3174 500
  51.2 4083 643
  51.9 3291 518
  52.4 567 89
  52.8 66 10
  53.0 87 14
  54.2 32 5
  55.2 32 5
  58.6 32 5
  58.8 36 6
  61.1 89 14
  61.7 48 8
  62.0 67 11
  62.4 134 21
  62.5 228 36
  62.8 817 129
  63.0 1050 165
  63.3 1139 179
  63.6 32 5
  63.8 90 14
  64.3 55 9
  64.5 384 60
  64.9 2713 427
  65.4 400 63
  65.6 138 22
  65.8 85 13
  66.1 34 5
  69.5 53 8
  70.4 53 8
  73.0 30 5
  73.3 47 7
  73.9 101 16
  74.3 34 5
  74.5 160 25
  74.7 270 42
  75.0 222 35
  75.3 69 11
  75.6 487 77
  76.0 337 53
  76.7 5321 838
  76.9 4725 744
  77.1 6344 999
  77.3 5005 788
  77.7 2665 420
  78.0 2774 437
  78.3 2566 404
  79.2 39 6
  84.8 32 5
  87.1 45 7
  88.8 119 19
  89.0 114 18
  89.2 90 14
  89.4 57 9
  90.4 29 5
  90.6 211 33
  90.8 578 91
  91.1 1739 274
  91.5 147 23
  92.4 29 5
  93.2 37 6
  99.1 34 5
  99.9 48 8
  101.5 232 36
  101.8 397 62
  102.2 199 31
  102.4 199 31
  102.6 579 91
  102.9 1178 186
  103.2 412 65
  103.4 634 100
  103.6 36 6
  104.8 67 11
  150.9 37 6
//