ACCESSION: MSBNK-MSSJ-MSJ00549
RECORD_TITLE: (R)-Citronellyl benzyl ether; GC-EI-BE; MS; positive; EI; 70 V
DATE: 2021.02.01
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$NAME: (R)-Citronellyl benzyl ether
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₇H₂₆O
CH$EXACT_MASS: 246.19837
CH$SMILES: C[C@H](CCC=C(C)C)CCOCC1=CC=CC=C1
CH$IUPAC: InChI=1S/C17H26O/c1-15(2)8-7-9-16(3)12-13-18-14-17-10-5-4-6-11-17/h4-6,8,10-11,16H,7,9,12-14H2,1-3H3/t16-/m1/s1
CH$LINK: CHEMSPIDER 57568423
CH$LINK: CAS 83541-12-2
CH$LINK: INCHIKEY ITLMKEZZDGLMPC-MRXNPFEDSA-N
CH$LINK: PUBCHEM CID:15577317

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 11.03 min

PK$SPLASH: splash10-00kf-9200000000-5ba163a7c35e6cd04ef4
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
  36 1.20 12
  37 0.10 1
  38 0.50 5
  39 3.49 35
  40 0.75 7
  41 20.30 203
  42 1.97 20
  43 6.15 61
  44 0.25 2
  45 0.50 5
  50 0.25 2
  51 1.30 13
  52 0.64 6
  53 2.36 24
  54 0.79 8
  55 13.63 136
  56 2.82 28
  57 3.92 39
  58 0.20 2
  59 2.08 21
  60 0.14 1
  62 0.15 1
  63 0.95 9
  64 0.38 4
  65 7.10 71
  66 0.70 7
  67 7.29 73
  68 2.19 22
  69 67.68 676
  70 4.76 48
  71 2.86 29
  72 0.28 3
  73 0.89 9
  74 0.14 1
  75 0.11 1
  76 0.20 2
  77 3.99 40
  78 1.18 12
  79 3.23 32
  80 1.06 11
  81 48.26 482
  82 8.31 83
  83 5.39 54
  84 0.62 6
  85 2.73 27
  86 0.26 3
  87 0.15 1
  89 1.61 16
  90 1.33 13
  91 100.00 999
  92 11.28 113
  93 1.43 14
  94 0.70 7
  95 25.46 254
  96 2.46 25
  97 1.85 18
  98 0.61 6
  99 4.97 50
  100 0.45 4
  101 0.10 1
  103 0.14 1
  104 0.62 6
  105 2.11 21
  106 0.76 8
  107 2.56 26
  108 1.08 11
  109 5.54 55
  110 1.01 10
  111 4.79 48
  112 0.73 7
  113 0.61 6
  114 0.11 1
  115 0.14 1
  116 0.15 1
  117 0.34 3
  118 0.19 2
  119 0.28 3
  120 0.14 1
  121 1.06 11
  122 0.23 2
  123 4.80 48
  124 0.57 6
  125 0.18 2
  126 0.30 3
  127 0.11 1
  128 0.13 1
  129 0.21 2
  130 0.13 1
  131 0.56 6
  132 0.21 2
  133 0.34 3
  134 0.20 2
  135 0.23 2
  136 0.27 3
  137 24.61 246
  138 16.24 162
  139 2.01 20
  140 0.80 8
  141 0.17 2
  143 0.22 2
  144 0.10 1
  145 0.37 4
  146 0.24 2
  147 0.17 2
  153 0.18 2
  154 0.93 9
  155 8.62 86
  156 1.04 10
  157 0.16 2
  159 0.20 2
  161 2.51 25
  162 0.36 4
  163 0.11 1
  171 0.11 1
  172 0.11 1
  175 0.15 1
  176 0.11 1
  202 0.26 3
  203 0.13 1
  207 0.13 1
  217 0.17 2
  246 1.51 15
  247 0.33 3
  270 0.10 1
//