ACCESSION: MSBNK-MSSJ-MSJ00559
RECORD_TITLE: (4R)-4-Methyl-6-benzyloxyhexanal; GC-EI-BE; MS; positive; EI; 70 V
DATE: 2021.03.16
AUTHORS: Masayo Sekimoto, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
LICENSE: CC BY
COPYRIGHT: Masayo Sekimoto, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
PUBLICATION: Kenji Mori and Kazuaki Akasaka, Tetrahedron 71 (2015) 4102-4115, DOI:10.1016/j.tet.2015.04.107.
COMMENT: Ion source and GC-transfer line temperatures were 250 C and 200 C. Resolving power (FWHM, nominal) was 2,000 (nominal).
COMMENT: EI voltage was 70 V.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: (4R)-4-Methyl-6-benzyloxyhexanal
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₄H₂₀O₂
CH$EXACT_MASS: 220.14633
CH$SMILES: C[C@H](CCC=O)CCOCC1=CC=CC=C1
CH$IUPAC: InChI=1S/C14H20O2/c1-13(6-5-10-15)9-11-16-12-14-7-3-2-4-8-14/h2-4,7-8,10,13H,5-6,9,11-12H2,1H3/t13-/m1/s1
CH$LINK: CHEMSPIDER 9393344
CH$LINK: INCHIKEY RKZYNDQFWFVEQV-CYBMUJFWSA-N
CH$LINK: PUBCHEM CID:11218290

AC$INSTRUMENT: JMS-700V (JEOL, Akishima, Japan) coupled to Agilent 6890N (Agilent, Wilmington, USA) gas chromatograph.
AC$INSTRUMENT_TYPE: GC-EI-BE
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION EI
AC$CHROMATOGRAPHY: CARRIER_GAS Helium
AC$CHROMATOGRAPHY: COLUMN_NAME DB-5MS 122-5532 US877814H (Agilent, Wilmington, USA), length 30.0 m, I.D. 0.25 mm, thickness 0.25 micrometer.
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE Held at initial oven temp. 70 C for 5 min and ramped at the rate of 30 C/min to 320 C and held at the final temp. for 1.67 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 10.73 min

PK$SPLASH: splash10-0006-9200000000-1b41ec0a47f7e3abaed7
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
  36 0.72 7
  38 0.39 4
  39 2.34 23
  40 0.38 4
  41 4.54 45
  42 0.7 7
  43 2.12 21
  44 0.43 4
  45 0.24 2
  50 0.33 3
  51 1.21 12
  52 0.52 5
  53 0.72 7
  54 0.22 2
  55 4.29 43
  56 1.12 11
  57 2.39 24
  58 1.08 11
  59 0.12 1
  62 0.16 2
  63 0.9 9
  64 0.41 4
  65 6.12 61
  66 0.56 6
  67 1.25 12
  68 0.73 7
  69 5.63 56
  70 2.45 24
  71 0.92 9
  73 0.24 2
  74 0.11 1
  75 0.13 1
  76 0.13 1
  77 3.31 33
  78 1.01 10
  79 3.46 35
  80 0.38 4
  81 3.76 38
  82 0.44 4
  83 3.95 39
  84 0.54 5
  85 1.74 17
  86 0.36 4
  87 0.34 3
  89 1.69 17
  90 1.25 12
  91 100 999
  92 18.23 182
  93 4.89 49
  94 0.46 5
  95 3.26 33
  96 2.84 28
  97 0.46 5
  98 0.13 1
  99 0.51 5
  104 1.45 14
  105 2.12 21
  106 0.84 8
  107 28.23 282
  108 5.71 57
  109 0.46 5
  110 0.12 1
  111 3.86 39
  112 0.47 5
  113 2.97 30
  114 4.11 41
  115 0.31 3
  117 0.48 5
  118 0.32 3
  119 0.24 2
  120 0.15 1
  121 0.18 2
  126 0.23 2
  128 0.14 1
  129 2.31 23
  130 0.28 3
  131 0.76 8
  132 0.22 2
  133 0.41 4
  134 0.13 1
  143 0.41 4
  144 0.13 1
  145 0.23 2
  146 0.16 2
  147 0.15 1
  157 0.21 2
  158 0.11 1
  159 0.22 2
  161 0.2 2
  163 0.23 2
  175 0.28 3
  176 0.11 1
  177 0.12 1
  220 3.48 35
  221 0.72 7
//