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MassBank Record: MSBNK-MSSJ-MSJ00551

(S)-Citronellyl benzyl ether; GC-EI-BE; MS; positive; EI; 70 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-MSSJ-MSJ00551
RECORD_TITLE: (S)-Citronellyl benzyl ether; 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$NAME: (S)-Citronellyl benzyl ether
CH$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-/m0/s1
CH$LINK: CHEMSPIDER 57580659
CH$LINK: INCHIKEY ITLMKEZZDGLMPC-INIZCTEOSA-N

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 11.01 min

PK$SPLASH: splash10-0006-9200000000-78393d90adda61c9eb63
PK$NUM_PEAK: 129
PK$PEAK: m/z int. rel.int.
  36 1.40 14
  37 0.12 1
  38 0.55 5
  39 3.11 31
  40 0.70 7
  41 18.10 181
  42 2.01 20
  43 5.76 58
  44 0.26 3
  45 0.44 4
  50 0.35 3
  51 1.24 12
  52 0.65 6
  53 2.40 24
  54 0.80 8
  55 12.80 128
  56 2.59 26
  57 3.93 39
  58 0.22 2
  59 1.97 20
  60 0.16 2
  62 0.13 1
  63 0.82 8
  64 0.43 4
  65 7.26 73
  66 0.71 7
  67 7.10 71
  68 2.01 20
  69 63.13 631
  70 4.66 47
  71 3.14 31
  72 0.24 2
  73 0.88 9
  74 0.15 1
  75 0.14 1
  76 0.16 2
  77 3.96 40
  78 1.39 14
  79 3.11 31
  80 1.11 11
  81 51.70 516
  82 8.09 81
  83 5.30 53
  84 0.83 8
  85 2.77 28
  86 0.32 3
  87 0.20 2
  89 2.07 21
  90 1.39 14
  91 100.00 999
  92 11.34 113
  93 1.19 12
  94 0.65 6
  95 25.22 252
  96 2.78 28
  97 1.90 19
  98 0.58 6
  99 5.31 53
  100 0.50 5
  101 0.11 1
  103 0.11 1
  104 0.73 7
  105 2.09 21
  106 0.73 7
  107 2.63 26
  108 0.82 8
  109 5.67 57
  110 1.10 11
  111 5.89 59
  112 0.91 9
  113 0.76 8
  114 0.13 1
  115 0.19 2
  116 0.19 2
  117 0.53 5
  118 0.20 2
  119 0.21 2
  120 0.21 2
  121 0.98 10
  122 0.30 3
  123 4.84 48
  124 0.67 7
  125 0.29 3
  126 0.24 2
  128 0.18 2
  129 0.21 2
  130 0.12 1
  131 0.57 6
  132 0.22 2
  133 0.40 4
  134 0.19 2
  135 0.22 2
  136 0.38 4
  137 28.04 280
  138 18.57 186
  139 2.25 22
  140 0.95 9
  141 0.16 2
  143 0.20 2
  144 0.11 1
  145 0.50 5
  146 0.32 3
  147 0.17 2
  153 0.20 2
  154 0.89 9
  155 10.27 103
  156 1.25 12
  157 0.28 3
  158 0.14 1
  159 0.22 2
  160 0.10 1
  161 2.63 26
  162 0.48 5
  163 0.11 1
  165 0.16 2
  171 0.13 1
  172 0.10 1
  175 0.19 2
  176 0.15 1
  202 0.31 3
  203 0.13 1
  207 0.17 2
  212 0.11 1
  217 0.19 2
  218 0.13 1
  246 2.26 23
  247 0.47 5
  248 0.12 1
  281 0.11 1
//

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