ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005742
RECORD_TITLE: N-HIPPURYL-L-PHENYLALANINE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA

CH$NAME: N-HIPPURYL-L-PHENYLALANINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₁₈N₂O₄
CH$EXACT_MASS: 326.12666
CH$SMILES: O=C(CNC(=O)c(c2)cccc2)NC([H])(C(O)=O)Cc(c1)cccc1
CH$IUPAC: InChI=1S/C18H18N2O4/c21-16(12-19-17(22)14-9-5-2-6-10-14)20-15(18(23)24)11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,19,22)(H,20,21)(H,23,24)/t15-/m1/s1
CH$LINK: INCHIKEY CCLJGZGVIQBNDH-OAHLLOKOSA-N

AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0a6s-1900000000-6926a7a90c408dcf5cd2
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  27 1.4 14
  51 8.6 86
  74 2.3 23
  76 2.1 21
  77 35.9 359
  78 4.8 48
  79 2.6 26
  92 4.1 41
  104 12.4 124
  105 99.99 999
  106 10.4 104
  117 2.7 27
  118 3.2 32
  119 8.5 85
  120 21.2 212
  121 3.3 33
  131 1.9 19
  133 1.8 18
  134 47.8 478
  135 18.2 182
  136 1.7 17
  146 1.9 19
  147 10.3 103
  148 64.2 642
  149 7.2 72
  160 2.2 22
  161 3.8 38
  162 42.1 421
  163 4.9 49
  165 3.7 37
  166 2.2 22
  178 3.4 34
  179 33.6 336
  180 4.1 41
  217 3.3 33
  282 3.5 35
  326 4.1 41
  327 2.1 21
  328 0.5 5
//