ACCESSION: MSBNK-MSSJ-MSJ02461
RECORD_TITLE: S-Ethyl 4-(methoxymethoxy)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/YU6126-4_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 226.06637.

CH$NAME: S-Ethyl 4-(methoxymethoxy)benzothioate
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₁H₁₄O₃S
CH$EXACT_MASS: 226.066366
CH$SMILES: CCSC(=O)C1=CC=C(C=C1)OCOC
CH$IUPAC: InChI=1S/C11H14O3S/c1-3-15-11(12)9-4-6-10(7-5-9)14-8-13-2/h4-7H,3,8H2,1-2H3
CH$LINK: INCHIKEY HNQJXYSJIDTWQK-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:154719227

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 9.59 min

PK$SPLASH: splash10-00kb-9800000000-50ed3f977b3ed1d79336
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  26.015 0.4593 5
  27.023 3.9468 39
  28.006 1.2743 13
  28.031 0.4631 5
  29.003 4.8687 49
  29.039 4.1918 42
  30.01 0.2907 3
  31.99 0.793 8
  34.995 0.8171 8
  38.016 1.4917 15
  39.023 1.7085 17
  44.026 0.2908 3
  44.98 1.4229 14
  45.034 100 999
  45.087 0.9459 9
  45.365 0.273 3
  45.592 0.1704 2
  45.842 0.1332 1
  45.988 0.3514 4
  46.037 2.5128 25
  46.093 0.1178 1
  46.995 0.2306 2
  50.016 3.6539 37
  51.023 1.1732 12
  53.003 0.3655 4
  53.039 0.6685 7
  57.988 0.4287 4
  58.995 0.7348 7
  61.011 0.6204 6
  62.016 0.8745 9
  63.024 5.1362 51
  64.031 5.1859 52
  65.039 2.5702 26
  66.011 0.5779 6
  66.044 0.2244 2
  67.018 0.3013 3
  68.98 0.5787 6
  69.988 0.3051 3
  74.016 0.9301 9
  75.024 1.7965 18
  76.031 6.737 67
  77.039 4.787 48
  78.045 0.7491 7
  79.054 0.5076 5
  81.988 0.2119 2
  89.006 0.3674 4
  91.055 0.3342 3
  92.026 6.9997 70
  93.033 1.6257 16
  94.039 0.2144 2
  96.003 0.2561 3
  97.011 1.5461 15
  103.018 0.7291 7
  104.026 5.153 51
  105.033 1.5317 15
  106.041 0.5305 5
  107.05 2.3332 23
  108.003 0.3934 4
  108.054 0.2251 2
  109.011 0.2692 3
  120.021 1.217 12
  121.029 2.5584 26
  122.032 0.2468 2
  125.006 1.5647 16
  133.029 0.5288 5
  134.036 0.3161 3
  135.044 43.5318 435
  135.558 0.1254 1
  135.62 0.139 1
  136.048 4.1327 41
  137.054 0.7474 7
  153.038 1.3437 13
  165.055 81.2441 812
  165.693 0.2451 2
  166.058 8.6227 86
  166.613 0.1571 2
  167.06 1.0492 10
  168.064 0.1395 1
  195.048 0.9108 9
  226.066 2.6474 26
  227.07 0.3675 4
//