ACCESSION: MSBNK-MSSJ-MSJ00557
RECORD_TITLE: (4S)-4-Methyl-6-benzyloxyhexanal; GC-EI-BE; MS; positive; EI; 70 V
DATE: 2021.02.18
AUTHORS: Masayo Sekimoto, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
LICENSE: CC BY
COPYRIGHT: Masayo Sekimoto, Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN
PUBLICATION: Mori K, Akasaka K. Tetrahedron. 2015 Jun 17;71(24):4102-15, DOI:10.10.1016/j.tet2015.04.107.
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$NAME: (4S)-4-Methyl-6-benzyloxyhexanal
CH$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-/m0/s1
CH$LINK: CHEMSPIDER 9250071
CH$LINK: INCHIKEY RKZYNDQFWFVEQV-ZDUSSCGKSA-N
CH$LINK: PUBCHEM CID:11074922

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 10.72 min

PK$SPLASH: splash10-0006-9200000000-53f4c5754d2f2096b114
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  36 0.98 10
  38 0.34 3
  39 2.78 28
  40 0.39 4
  41 6.34 63
  42 0.70 7
  43 2.70 27
  44 0.67 7
  45 0.38 4
  50 0.44 4
  51 1.54 15
  52 0.49 5
  53 0.79 8
  54 0.23 2
  55 5.90 59
  56 1.13 11
  57 2.80 28
  58 1.25 12
  59 0.11 1
  62 0.15 1
  63 1.00 10
  64 0.43 4
  65 7.43 74
  66 0.49 5
  67 1.76 18
  68 0.74 7
  69 5.64 56
  70 3.02 30
  71 0.99 10
  72 0.12 1
  73 0.18 2
  74 0.11 1
  75 0.13 1
  76 0.16 2
  77 3.18 32
  78 1.20 12
  79 4.01 40
  80 0.42 4
  81 3.99 40
  82 0.33 3
  83 4.05 40
  84 0.64 6
  85 2.33 23
  86 0.35 3
  87 0.41 4
  89 1.77 18
  90 1.55 15
  91 100.00 999
  92 21.82 218
  93 4.67 47
  94 0.45 4
  95 3.59 36
  96 2.52 25
  97 0.50 5
  98 0.16 2
  99 0.66 7
  104 1.48 15
  105 2.05 20
  106 0.88 9
  107 25.59 256
  108 5.77 58
  109 0.46 5
  111 3.43 34
  112 0.42 4
  113 3.34 33
  114 4.25 42
  115 0.30 3
  117 0.42 4
  118 0.28 3
  119 0.19 2
  120 0.14 1
  121 0.17 2
  126 0.26 3
  128 0.12 1
  129 2.15 21
  130 0.25 2
  131 0.81 8
  132 0.18 2
  133 0.43 4
  134 0.19 2
  143 0.34 3
  144 0.13 1
  145 0.17 2
  146 0.13 1
  147 0.12 1
  157 0.13 1
  159 0.26 3
  161 0.17 2
  163 0.25 2
  175 0.18 2
  177 0.11 1
  220 2.77 28
  221 0.51 5
//