ACCESSION: MSBNK-MSSJ-MSJ00489
RECORD_TITLE: Tyramine; LC-ESI-QQ; MS2; POSITIVE; [M+H-NH3]+; CID; 20 V
DATE: 2021.01.27
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$NAME: Tyramine
CH$COMPOUND_CLASS: Non-natural product; Tyramine
CH$FORMULA: C₈H₁₁NO
CH$EXACT_MASS: 137.08406
CH$SMILES: C1=CC(=CC=C1CCN)O
CH$IUPAC: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
CH$LINK: CAS 51-67-2
CH$LINK: CHEBI 15760
CH$LINK: CHEMSPIDER 5408
CH$LINK: INCHIKEY DZGWFCGJZKJUFP-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5610

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$CHROMATOGRAPHY: FLOW_GRADIENT 0-2 min, 100% MPB; 2-2.5 min, 90-70% MPB; 2.5-3 min, 70% MPB; 3-5 min, 100% MPB
AC$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
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C

MS$FOCUSED_ION: PRECURSOR_M/Z 121.06479
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H-NH3]+

PK$SPLASH: splash10-004i-9100000000-0da16477809ab50042f1
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  39.1 48.25 8
  40.7 48.79 8
  41 37.6 6
  41.2 53.05 8
  50.8 215.3 34
  51.2 142.4 22
  52.7 41.37 6
  53.2 42.81 7
  54.8 83.11 13
  55.1 44.96 7
  64.9 318.2 50
  65.2 225.5 35
  76.8 3966 619
  77 6403 999
  77.8 39.86 6
  78 88.55 14
  90.9 1296 202
  91.1 1146 179
  92.8 227.7 36
  93 541.2 84
  93.9 132 21
  94.2 67.16 10
  101.9 96.92 15
  102.2 42.61 7
  102.9 1438 224
  103.1 1083 169
  120.7 83.15 13
  120.9 123.1 19
  121.2 171.3 27
  121.4 71.65 11
//