ACCESSION: MSBNK-MSSJ-MSJ02439
RECORD_TITLE: Methyl 4-(3-methylnaphthalen-2-yl)butanoate; GC-EI-TOF; MS; POSITIVE; 70 V
DATE: 2023.09.30
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: Yuto Sumida, Tomoe Sumida, Daisuke Hashizume, and Takamitsu Hosoya; Org. Lett. 2016, 18, 5600−5603. DOI: 10.1021/acs.orglett.6b02831.
COMMENT: Original ID of the mass spectral data is A_201511-1601_sumida4MB/TK19_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 242.13068.

CH$NAME: Methyl 4-(3-methylnaphthalen-2-yl)butanoate
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₆H₁₈O₂
CH$EXACT_MASS: 242.13068
CH$SMILES: O=C(OC)CCCc1cc2ccccc2cc1C
CH$IUPAC: InChI=1S/C16H18O2/c1-12-10-14-6-3-4-7-15(14)11-13(12)8-5-9-16(17)18-2/h3-4,6-7,10-11H,5,8-9H2,1-2H3
CH$LINK: INCHIKEY SJDDQZSLBFQTRE-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$CHROMATOGRAPHY: COLUMN_NAME ZB1-MS 7HM-G011-11 30x0.32 0.25um 313446 (Agilent, Wilmington, USA) with the length 30.0 m, I.D. 0.32 mm, and thickness 0.25 micrometer.
AC$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 10.45 min

PK$SPLASH: splash10-066r-1910000000-52060775f7f54c8268ae
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
  39.024 1.3942 14
  39.962 0.9176 9
  41.039 1.4992 15
  42.011 0.4858 5
  43.018 1.3531 14
  45.034 0.4284 4
  50.016 0.3352 3
  51.024 1.2986 13
  52.031 0.2941 3
  53.039 0.5754 6
  55.018 1.8815 19
  59.014 3.4856 35
  59.05 0.2517 3
  63.023 1.6489 16
  64.031 0.9207 9
  65.039 0.8916 9
  69.033 0.3006 3
  69.527 0.2525 3
  70.536 0.2647 3
  74.037 1.1093 11
  75.023 0.781 8
  76.031 2.8089 28
  76.535 1.5221 15
  77.039 4.1481 41
  77.543 5.2606 53
  78.045 1.2925 13
  82.031 0.9141 9
  82.535 1.2972 13
  83.039 1.5669 16
  83.542 0.6945 7
  84.046 0.2781 3
  87.044 3.3661 34
  88.032 0.4208 4
  89.039 2.2499 22
  89.542 0.4609 5
  90.046 0.5008 5
  90.551 0.761 8
  91.054 1.3441 13
  91.559 1.4903 15
  92.06 0.318 3
  93.052 0.2275 2
  101.039 0.5494 5
  102.047 1.1889 12
  103.054 0.5454 5
  105.055 0.1446 1
  105.557 0.7866 8
  113.039 0.6411 6
  114.046 0.5042 5
  115.054 15.4356 154
  116.059 2.1234 21
  121.066 1.6832 17
  121.568 0.3324 3
  126.046 1.4941 15
  127.054 7.7655 78
  128.062 15.6426 156
  129.069 7.4324 74
  130.073 0.7339 7
  138.046 0.2174 2
  139.054 6.391 64
  140.06 1.7527 18
  141.07 10.669 107
  142.077 5.3204 53
  143.082 0.9439 9
  150.047 0.7012 7
  151.054 3.5406 35
  152.062 17.6087 176
  152.192 0.3876 4
  153.069 27.4551 274
  153.334 0.2695 3
  153.603 0.125 1
  154.077 13.4707 135
  155.086 85.5151 854
  155.704 0.2297 2
  156.091 17.8278 178
  156.597 0.1605 2
  157.095 1.6301 16
  163.054 0.6363 6
  164.062 0.9442 9
  165.07 12.3328 123
  166.076 5.7828 58
  166.196 0.139 1
  167.085 19.4758 195
  167.217 0.6426 6
  168.093 100 999
  168.685 0.3184 3
  169.098 17.0203 170
  169.663 0.2159 2
  170.102 1.4695 15
  170.614 0.129 1
  170.68 0.12 1
  171.091 0.2067 2
  176.063 0.3921 4
  177.069 0.2973 3
  178.078 1.6687 17
  179.084 0.8623 9
  180.091 0.2838 3
  181.101 2.516 25
  182.108 2.0852 21
  183.115 0.9224 9
  193.101 1.4352 14
  194.104 0.2703 3
  195.081 0.1994 2
  209.097 0.257 3
  210.103 0.8673 9
  211.112 9.3514 93
  212.116 1.5533 16
  242.131 45.6274 456
  242.846 0.1494 1
  243.134 8.1013 81
  244.137 0.8937 9
//