ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005652
RECORD_TITLE: CARBOBENZOXY-L-VALINE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HASHIMOTO K, KYOTO COLLEGE OF PHARMACY
LICENSE: CC BY-NC-SA

CH$NAME: CARBOBENZOXY-L-VALINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₇NO₄
CH$EXACT_MASS: 251.11576
CH$SMILES: CC(C)C(C(O)=O)NC(=O)OCc(c1)cccc1
CH$IUPAC: InChI=1S/C13H17NO4/c1-9(2)11(12(15)16)14-13(17)18-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,17)(H,15,16)/t11-/m0/s1
CH$LINK: INCHIKEY CANZBRDGRHNSGZ-NSHDSACASA-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 20 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-052f-9600000000-dc158aeaee5656a1cd13
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  41 1.41 14
  43 3.27 33
  55 1.33 13
  56 1.29 13
  65 2.67 27
  70 1.17 12
  72 2.21 22
  74 2.18 22
  77 1.86 19
  79 5.5 55
  90 1.68 17
  91 99.99 999
  92 9.99 100
  98 2.42 24
  101 4.8 48
  107 14.26 143
  108 49.6 496
  110 3.64 36
  116 6.64 66
  162 13.74 137
  163 1.57 16
  206 3.03 30
  251 4.53 45
  252 0.7 7
//