ACCESSION: MSBNK-MSSJ-MSJ02440
RECORD_TITLE: S-Ethyl 4-(4-methoxyphenyl)butanethioate; GC-EI-TOF; MS; POSITIVE; 70 V
DATE: 2023.10.01
AUTHORS: Eiyu Imai and Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN, Japan
LICENSE: CC BY
COPYRIGHT: Eiyu Imai and Takemichi Nakamura, Molecular Structure Characterization Unit, RIKEN, Japan
PUBLICATION: Hidenori Ochiai, Yuta Uetake, Takashi Niwa, and Takamitsu Hosoya; Angew. Chem. Int. Ed. 2017, 56, 2482–2486. DOI: 10.1002/anie.201611974.
COMMENT: Original ID of the mass spectral data is A_201604-1612_uetake-ochiai4MB/HOSY02-1_ei.xlsx
COMMENT: JMS-T100GCV (JEOL, Akishima, Japan) is a reflectron time-of-flight (reTOF) mass spectrometer. Temperature of the ion-source and GC-transfer line were 200 C and 250 C, respectively. Resolving power (FWHM, nominal) was 7000.
COMMENT: EI voltage was 70 V. Typical accuracy level expected was 5 ppm. The m/z value was adjusted with 238.10275.

CH$NAME: S-Ethyl 4-(4-methoxyphenyl)butanethioate
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₃H₁₈O₂S
CH$EXACT_MASS: 238.102751
CH$SMILES: CCSC(=O)CCCC1=CC=C(C=C1)OC
CH$IUPAC: InChI=1S/C13H18O2S/c1-3-16-13(14)6-4-5-11-7-9-12(15-2)10-8-11/h7-10H,3-6H2,1-2H3
CH$LINK: INCHIKEY DEFKHRYGIQGFRI-UHFFFAOYSA-N

AC$INSTRUMENT: JMS-T100GCV (JEOL, Akishima, Japan) coupled to Agilent 7890A (Santa Clara, CA, USA) gas chromatograph.
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION EI
AC$CHROMATOGRAPHY: CARRIER_GAS He, flow rate 1.5 ml/min
AC$CHROMATOGRAPHY: COLUMN_NAME HP-5MS 30x0.25 0.25um 19091S-4 (Agilent, Wilmington, USA) with the length 30.0 m, I.D. 0.25 mm, and thickness 0.25 micrometer.
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE Initial oven temperature at 50 C for 4 min and ramped at the rate of 30 C/min to 300 C and held at the final temperature for 1.67 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 10.73 min

PK$SPLASH: splash10-00c0-3900000000-fa284cb918ea7d39fd43
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
  26.016 0.8698 9
  27.023 9.2924 93
  27.066 0.1262 1
  28.006 1.0117 10
  28.031 4.3116 43
  29.003 0.3526 4
  29.039 10.7723 108
  29.079 0.133 1
  31.989 0.4166 4
  34.996 3.2898 33
  38.015 0.3459 3
  39.023 4.0358 40
  40.03 0.4311 4
  41.039 4.7922 48
  42.011 0.5242 5
  43.018 0.4639 5
  44.98 2.221 22
  45.988 1.3407 13
  46.995 1.2067 12
  50.015 1.1858 12
  51.023 4.5726 46
  52.031 4.048 40
  53.002 0.3079 3
  53.038 1.5427 15
  55.018 2.3157 23
  57.988 0.8713 9
  58.996 1.6153 16
  60.003 0.6445 6
  60.975 0.4576 5
  61.011 2.4936 25
  62.018 1.2507 12
  63.023 3.1233 31
  64.031 1.541 15
  65.039 5.8007 58
  66.045 0.6685 7
  67.054 0.3465 3
  69.033 1.0051 10
  74.016 0.2711 3
  74.548 0.9455 9
  75.025 1.2125 12
  75.998 0.6722 7
  76.031 0.877 9
  77.039 14.8572 148
  78.047 23.2488 232
  79.018 0.3025 3
  79.053 3.6544 37
  80.059 0.2158 2
  88.04 0.2197 2
  88.545 0.5039 5
  89.006 0.7655 8
  89.039 4.3678 44
  90.046 3.276 33
  91.054 17.3832 174
  91.188 0.1326 1
  92.026 0.7399 7
  92.059 1.6824 17
  93.034 0.3262 3
  93.07 0.4001 4
  94.041 0.7668 8
  102.047 0.8594 9
  103.055 3.8256 38
  104.029 0.298 3
  104.061 1.3837 14
  105.034 0.6387 6
  105.07 2.9638 30
  106.042 3.0344 30
  107.049 1.2393 12
  108.057 1.4139 14
  109.065 1.1468 11
  115.055 3.5472 35
  116.061 1.113 11
  117.07 2.2296 22
  118.041 0.6785 7
  119.049 4.5408 45
  120.056 1.411 14
  121.065 100 999
  121.611 0.2763 3
  122.069 8.6526 86
  122.395 0.1397 1
  123.071 0.5067 5
  127.054 0.569 6
  128.062 0.3975 4
  129.07 0.3075 3
  131.05 0.8573 9
  132.057 0.7391 7
  133.065 1.7512 17
  134.073 91.7155 916
  134.645 0.2629 3
  135.078 18.187 182
  135.48 0.1677 2
  136.082 1.4562 15
  144.057 6.5262 65
  145.062 0.8921 9
  146.072 0.2657 3
  147.081 4.3048 43
  148.088 3.803 38
  149.096 3.8771 39
  150.099 0.4513 5
  153.038 0.5056 5
  159.081 10.3984 104
  160.084 1.3271 13
  175.076 0.4678 5
  176.083 1.3145 13
  177.091 61.0701 610
  177.684 0.1885 2
  178.095 7.3027 73
  178.704 0.124 1
  179.098 0.6509 7
  181.069 0.3963 4
  209.064 0.4292 4
  238.103 32.6353 326
  239.106 4.6728 47
  240.101 1.6873 17
  241.104 0.2413 2
//