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MassBank Record: MSBNK-MSSJ-MSJ00536

2-(4-Trifluoromethylphenyl)ethylamine; LC-ESI-QQ; MS2; POSITIVE; [M+H-NH3]+; CID; 40 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-MSSJ-MSJ00536
RECORD_TITLE: 2-(4-Trifluoromethylphenyl)ethylamine; LC-ESI-QQ; MS2; POSITIVE; [M+H-NH3]+; CID; 40 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$NAME: 2-(4-Trifluoromethylphenyl)ethylamine
CH$COMPOUND_CLASS: Non-natural product; Phenethylamine
CH$FORMULA: C9H10F3N
CH$EXACT_MASS: 189.07653
CH$SMILES: C1=CC(=CC=C1CCN)C(F)(F)F
CH$IUPAC: InChI=1S/C9H10F3N/c10-9(11,12)8-3-1-7(2-4-8)5-6-13/h1-4H,5-6,13H2
CH$LINK: CHEMBL 478405
CH$LINK: CHEMSPIDER 1511057
CH$LINK: INCHIKEY HMFOBPNVAAAACP-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:1988106

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC BEH AMIDE column (1.7 ┬Ám, 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$FOCUSED_ION: PRECURSOR_M/Z 173.05726
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H-NH3]+

PK$SPLASH: splash10-0059-9500000000-5a2d6b5ba31366456b5a
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
  26.7 59.43 42
  27.1 114.5 81
  38.6 21.89 16
  38.8 35.24 25
  38.9 65.23 46
  39.3 32.8 23
  40.7 8.256 6
  41.0 7.789 6
  49.9 23.62 17
  50.1 13.22 9
  50.5 88.79 63
  50.8 243.8 173
  51.1 116.4 83
  51.3 148.5 105
  51.6 18.02 13
  51.8 22.15 16
  52.2 40.79 29
  53.3 7.358 5
  56.9 213.8 152
  57.2 81.3 58
  58.6 18.81 13
  58.8 14.9 11
  59.1 47.58 34
  59.4 6.406 5
  62.2 13.26 9
  62.5 34.56 25
  62.8 69.85 50
  63.0 227.1 161
  64.9 32.4 23
  65.2 20.1 14
  68.5 16.81 12
  69.0 151.6 108
  73.8 23.26 17
  74.1 40.27 29
  74.4 23.39 17
  74.9 560.1 398
  75.3 138.6 98
  75.7 22.67 16
  75.9 31.54 22
  76.0 19.05 14
  76.3 62.2 44
  76.7 718.4 510
  77.0 1407 999
  77.3 568.9 404
  77.6 129.8 92
  77.9 674.5 479
  78.2 438.3 311
  80.9 118 84
  81.3 46.04 33
  82.8 410.9 292
  83.1 635.6 451
  86.6 30.12 21
  86.9 41.75 30
  87.2 45.41 32
  88.1 9.374 7
  88.9 31.33 22
  89.4 7.989 6
  92.7 7.495 5
  94.8 124.2 88
  95.0 131.5 93
  95.2 91.87 65
  96.1 8.56 6
  98.8 13.08 9
  99.1 13.3 9
  99.3 7.928 6
  100.6 53.89 38
  100.9 64.79 46
  101.1 62.86 45
  101.3 41.28 29
  101.6 100.8 72
  101.9 208.4 148
  102.2 136.2 97
  102.4 58.87 42
  102.6 129.9 92
  102.8 209.4 149
  103.0 549.6 390
  103.4 155.1 110
  103.8 58.44 41
  104.1 206.8 147
  104.7 7.825 6
  105.3 7.704 5
  106.0 16.01 11
  106.9 383.3 272
  107.1 366.6 260
  108.3 7.346 5
  108.6 11.96 8
  108.9 7.825 6
  109.2 24.38 17
  112.9 81.71 58
  113.2 23.04 16
  113.4 19.02 14
  113.7 13.34 9
  114.0 27.73 20
  114.3 18.32 13
  119.0 8.591 6
  119.2 6.655 5
  120.0 11.84 8
  124.6 15.99 11
  125.1 41.34 29
  125.4 7.842 6
  126.0 6.963 5
  127.0 406.3 288
  127.4 65.69 47
  130.9 25.91 18
  131.4 11.17 8
  131.8 42.35 30
  132.3 51.68 37
  132.9 702.8 499
  133.2 846.2 601
  144.6 8.73 6
  144.9 21.34 15
  145.2 23.37 17
  150.7 27.8 20
  150.9 41.18 29
  151.1 55.08 39
  151.4 32.25 23
  151.9 6.832 5
  152.4 15.86 11
  152.9 10.54 7
  153.1 29.12 21
  153.4 8.293 6
//

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