ACCESSION: MSBNK-MSSJ-MSJ00491
RECORD_TITLE: Tyramine; LC-ESI-QQ; MS2; POSITIVE; [M+H-NH3]+; CID; 40 V
DATE: 2020.12.25
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-0fbi-9000000000-3c5a5b9d13568fa9c5e3
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  38.6 503.7 166
  38.8 865.6 286
  39.1 1064 351
  39.8 41.81 14
  39.9 34.47 11
  40.1 34 11
  40.3 32.97 11
  40.6 94.9 31
  40.9 127 42
  41.1 184.3 61
  50.0 97.2 32
  50.2 34.57 11
  50.9 1996 659
  51.1 2177 719
  51.7 30.12 10
  52.2 65.22 22
  52.7 112.2 37
  53.1 203.8 67
  54.6 45.04 15
  54.8 36.15 12
  55.1 114.9 38
  62.7 32.2 11
  63.1 43.83 14
  64.6 252 83
  64.8 285.3 94
  65.0 516 170
  65.2 303.9 100
  65.4 125.7 41
  66.0 277.5 92
  66.3 105.2 35
  73.8 37.51 12
  74.7 68.95 23
  75.1 53.17 18
  75.3 30.4 10
  76.0 39.86 13
  76.3 48.93 16
  76.8 1150 380
  77.1 3026 999
  77.9 31.13 10
  78.1 66.62 22
  91.0 505.2 167
  93.8 144 48
  94.1 208.6 69
  102.0 34.42 11
  103.0 122.1 40
//