ACCESSION: MSBNK-MSSJ-MSJ00055
RECORD_TITLE: N-(3-Oxobutyl)-tyrosine; FAB-BE; MS; [M+H]+
DATE: 2017.07.13 (Created 2016.11.17)
AUTHORS: Takahashi, Y., Horiyama, S, Mukogawa Women's University
LICENSE: CC BY
COPYRIGHT: Takahashi, Y., Horiyama, S,Mukogawa Women's University
PUBLICATION: Chem. Pharm. Bull, 2013, 61 (1), pp 85-89. DOI: 10.1248/cpb.c15-00986

CH$NAME: N-(3-Oxobutyl)-tyrosine
CH$NAME: [3-(4'-Hydroxyphenyl)-2-(3''-oxobutylamino)-propanoic acid]
CH$COMPOUND_CLASS: Natural Product; amino acid derivative
CH$FORMULA: C₁₃H₁₇NO₄
CH$EXACT_MASS: 251.11576
CH$SMILES: CC(=O)CCNC(C(O)=O)Cc(c1)ccc(O)c1
CH$IUPAC: InChI=1S/C13H17NO4/c1-9(15)6-7-14-12(13(17)18)8-10-2-4-11(16)5-3-10/h2-5,12,14,16H,6-8H2,1H3,(H,17,18)
CH$LINK: INCHIKEY UTJBBUZXYRKCRR-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:133052748

AC$INSTRUMENT: JMS-700, JEOL
AC$INSTRUMENT_TYPE: FAB-BE
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 5 keV
AC$MASS_SPECTROMETRY: COLLISION_GAS Xe
AC$MASS_SPECTROMETRY: IONIZATION FAB
AC$MASS_SPECTROMETRY: MATRIX Glycerol

MS$FOCUSED_ION: PRECURSOR_M/Z 252.1230
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004u-9420000000-2fab15cedc23b8328424
PK$NUM_PEAK: 142
PK$PEAK: m/z int. rel.int.
  38.9 17 17
  40.9 28 28
  41.9 9 9
  42.9 58 58
  43.9 26 26
  45 425 425
  45.9 14 14
  47 30 30
  49 8 8
  52 11 11
  54.9 24 24
  55.9 56 56
  57 544 544
  57.9 35 35
  58.9 14 14
  59.9 24 24
  60.9 56 56
  68.9 14 14
  70.9 15 15
  72 21 21
  73 60 60
  74 135 135
  75.1 994 994
  76 37 37
  77 13 13
  83 9 9
  84.9 10 10
  86.9 18 18
  87.8 27 27
  89 13 13
  89.9 42 42
  91 19 19
  92.9 998 998
  94 166 166
  94.9 36 36
  98.9 11 11
  99.9 14 14
  100.8 11 11
  102.9 14 14
  104.8 14 14
  107 29 29
  111.1 7 7
  113 8 8
  115.1 104 104
  116 8 8
  116.9 17 17
  118.9 7 7
  120 7 7
  120.9 9 9
  122.8 25 25
  129 16 16
  131 23 23
  132 8 8
  133 8 8
  135 11 11
  136 16 16
  137.1 16 16
  143.9 16 16
  144.9 13 13
  145.9 10 10
  146.7 20 20
  147.8 19 19
  148.8 15 15
  149.9 8 8
  150.8 8 8
  151.8 17 17
  152.9 24 24
  161 7 7
  162.9 9 9
  164 7 7
  164.9 28 28
  165.9 28 28
  166.9 45 45
  167.9 15 15
  168.9 11 11
  179.9 14 14
  181.9 26 26
  182.9 53 53
  185 999 999
  186 324 324
  187 70 70
  188 8 8
  194 26 26
  195 10 10
  197 16 16
  198 7 7
  199 18 18
  203 7 7
  204.9 8 8
  205.9 14 14
  206.9 78 78
  207.9 16 16
  208.9 10 10
  209.8 7 7
  214.9 26 26
  223 29 29
  223.9 7 7
  224.9 8 8
  228.9 11 11
  235.9 8 8
  236.9 7 7
  238.9 20 20
  241 7 7
  244 10 10
  244.9 19 19
  246.8 7 7
  249.8 7 7
  250.9 11 11
  251.9 157 157
  252.9 41 41
  253.9 26 26
  254.9 11 11
  256.9 13 13
  257.9 7 7
  258.9 20 20
  265.9 7 7
  268 7 7
  273.1 7 7
  274.7 33 33
  277 571 571
  278 62 62
  278.9 16 16
  288.9 7 7
  298.9 16 16
  307 11 11
  315 14 14
  320.9 7 7
  336.9 21 21
  344 21 21
  344.9 8 8
  348.9 8 8
  350.9 8 8
  352.8 9 9
  367 13 13
  369 152 152
  370 24 24
  371 9 9
  391 7 7
  428.9 9 9
  436.1 8 8
  458.9 7 7
  460.8 51 51
//