ACCESSION: MSBNK-MSSJ-MSJ02447
RECORD_TITLE: S-Ethyl 4-(dimethylamino)benzothioate; 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/MS003-HO5928-4_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 250 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 209.08743.

CH$NAME: S-Ethyl 4-(dimethylamino)benzothioate
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₁H₁₅NOS
CH$EXACT_MASS: 209.087431
CH$SMILES: CCSC(=O)C1=CC=C(C=C1)N(C)C
CH$IUPAC: InChI=1S/C11H15NOS/c1-4-14-11(13)9-5-7-10(8-6-9)12(2)3/h5-8H,4H2,1-3H3
CH$LINK: INCHIKEY LLGUXSSKPINUJD-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:14529047

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$CHROMATOGRAPHY: COLUMN_NAME ZB-1MS 7HM-G011-11 sn:313446 (Agilent, Wilmington, USA) with the length 30.0 m, I.D. 0.32 mm, and thickness 0.25 micrometer.
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE Initial oven temperature at 70 C for 4 min and ramped at the rate of 30 C/min to 325 C and held at the final temperature for 1.5 min.
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: RETENTION_TIME 10.11 min

PK$SPLASH: splash10-0002-2900000000-eac6dae3ea9aae2902f6
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  27.023 1.7818 18
  28.006 0.8406 8
  29.039 1.2384 12
  31.99 0.4453 4
  34.996 0.5373 5
  39.023 0.8734 9
  41.039 0.3888 4
  42.034 5.4418 54
  43.041 0.3752 4
  44.05 0.5264 5
  44.98 0.4441 4
  45.988 0.259 3
  50.016 1.2454 12
  51.023 1.6649 17
  52.03 0.573 6
  53.039 0.3141 3
  55.054 0.2105 2
  58.529 0.2606 3
  58.995 0.2972 3
  59.537 0.2671 3
  63.023 1.5369 15
  64.027 0.4314 4
  65.039 0.9722 10
  66.036 0.3284 3
  67.054 0.216 2
  68.05 0.4464 4
  69.059 0.3965 4
  73.534 0.8733 9
  74.015 0.3446 3
  75.023 0.5751 6
  76.031 1.9425 19
  77.039 7.5006 75
  78.045 2.9002 29
  79.054 2.6932 27
  80.052 0.4904 5
  81.061 0.2228 2
  89.038 0.2905 3
  90.035 1.2901 13
  90.546 0.3315 3
  91.054 3.1109 31
  92.056 1.1707 12
  93.063 0.5038 5
  94.066 0.2769 3
  102.035 0.2468 2
  103.053 0.5559 6
  104.05 5.404 54
  105.057 5.9687 60
  106.061 0.4974 5
  108.082 0.2691 3
  109.011 0.2129 2
  117.058 0.6397 6
  118.065 2.82 28
  119.073 3.8104 38
  120.081 3.7042 37
  121.084 0.3673 4
  132.044 0.9255 9
  136.021 0.5602 6
  146.06 0.5137 5
  147.067 0.164 2
  148.076 100 999
  148.68 0.2879 3
  149.079 10.5822 106
  149.55 0.1737 2
  149.968 0.1133 1
  150.081 0.7814 8
  151.045 0.4262 4
  152.053 3.3243 33
  153.056 0.3357 3
  180.048 0.1901 2
  208.08 0.284 3
  209.087 8.5391 85
  209.199 0.1444 1
  210.09 1.1591 12
  211.085 0.4548 5
//