ACCESSION: MSBNK-MSSJ-MSJ02422
RECORD_TITLE: 2-Methyl-5,6-bis(trifluoromethyl)hexahydro-1H-isoindole-1,3(2H)-dione; GC-EI-TOF; MS; POSITIVE; 70 V
DATE: 2023.10.01
AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN, Japan
LICENSE: CC BY
COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN, Japan
PUBLICATION: Takuma Tagami, Yuma Aoki, Shintaro Kawamura and Mikiko Sodeoka; Org. Biomol. Chem., 2021, 19, 9148. DOI: 10.1039/d1ob01529j
COMMENT: Original ID of the mass spectral data is A_2020929_tagami4MB/TT90_PLCs2_GPCs1_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 303.069398.

CH$NAME: 2-Methyl-5,6-bis(trifluoromethyl)hexahydro-1H-isoindole-1,3(2H)-dione
CH$COMPOUND_CLASS: Non-natural compound
CH$FORMULA: C₁₁H₁₁F₆NO₂
CH$EXACT_MASS: 303.069398
CH$SMILES: FC(F)(F)C1C[C@H]2[C@@H](CC1C(F)(F)F)C(=O)N(C)C2=O
CH$IUPAC: InChI=1S/C11H11F6NO2/c1-18-8(19)4-2-6(10(12,13)14)7(11(15,16)17)3-5(4)9(18)20/h4-7H,2-3H2,1H3/t4-,5+,6?,7?
CH$LINK: INCHIKEY KYADLZUDMNWGDX-DPTVFECHSA-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 ml/min
AC$CHROMATOGRAPHY: COLUMN_NAME DB-5MS 122-5532 USA360633H (Agilent, Wilmington, USA) with the length 30.0 m, I.D. 0.25 mm, and thickness 0.25 micrometer.
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE Initial oven temperature at 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 8.68 min

PK$SPLASH: splash10-00kb-4931000000-33b69994360b7ffd0f10
PK$NUM_PEAK: 151
PK$PEAK: m/z int. rel.int.
  26.014 0.4047 4
  27.021 2.7918 28
  28.017 1.6627 17
  29.024 0.456 5
  30.032 0.4096 4
  31.988 0.3152 3
  33.012 0.344 3
  38.014 0.3898 4
  39.021 6.4718 65
  40.028 0.8894 9
  41.037 6.7699 68
  42.009 0.3332 3
  42.033 1.6717 17
  47.028 0.7344 7
  50.014 0.7009 7
  51.003 3.2881 33
  51.021 2.3879 24
  52.029 1.4144 14
  53.001 0.2918 3
  53.037 3.4503 34
  54.008 0.4868 5
  54.045 7.6328 76
  55.016 1.2855 13
  55.047 0.4513 5
  56.011 5.7465 57
  57.016 2.3001 23
  58.027 18.2303 182
  59.028 3.4436 34
  63.02 0.4832 5
  64.014 0.4877 5
  65.018 4.16 42
  66.043 0.3591 4
  67.047 0.1267 1
  68.024 0.7206 7
  68.993 4.2418 42
  69.991 0.6761 7
  70.02 0.3982 4
  71.028 0.4449 4
  72.035 0.6007 6
  73.043 0.4315 4
  75.003 1.2273 12
  76.01 0.3037 3
  77.027 4.2295 42
  78.044 1.5011 15
  79.053 7.6307 76
  79.117 0.1123 1
  80.059 1.7007 17
  81.032 0.3601 4
  81.06 0.1448 1
  82.028 0.1254 1
  83.028 1.4454 14
  84.036 0.4463 4
  85.043 3.1803 32
  88.01 0.4447 4
  89.018 3.0487 30
  90.025 0.5928 6
  91.051 0.2214 2
  95.009 3.1618 32
  96.036 0.7078 7
  97.043 0.6174 6
  101.018 2.7605 28
  102.026 1.3244 13
  103.034 1.075 11
  107.025 0.1968 2
  108.018 0.2446 2
  109.043 9.0863 91
  110.05 0.886 9
  112.039 0.3406 3
  113.015 0.5673 6
  114.026 1.0524 11
  115.034 2.8449 28
  116.038 0.2063 2
  119.009 0.3809 4
  121.025 1.3147 13
  122.032 3.1889 32
  123.035 0.1985 2
  125.019 0.2278 2
  127.034 12.704 127
  128.039 1.507 15
  129.05 34.5362 345
  129.576 0.1135 1
  130.054 2.6569 27
  132.017 0.2228 2
  133.025 1.3747 14
  134.032 1.5317 15
  135.04 0.5907 6
  138.054 0.7115 7
  139.017 0.303 3
  145.017 1.7836 18
  146.032 0.4696 5
  147.041 11.7943 118
  148.047 1.7402 17
  149.056 100 999
  149.614 0.3298 3
  150.06 7.6908 77
  150.533 0.1875 2
  151.016 0.4643 5
  152.023 0.2876 3
  153.031 0.8003 8
  157.024 0.1221 1
  158.019 0.1725 2
  159.042 0.9447 9
  163.016 0.6748 7
  165.031 0.4186 4
  175.036 0.4803 5
  177.032 2.8594 29
  178.039 0.6331 6
  179.048 0.6722 7
  183.023 3.0827 31
  184.026 0.2287 2
  187.044 0.1939 2
  188.069 0.22 2
  195.023 0.2247 2
  197.039 2.112 21
  198.047 29.2283 292
  198.693 0.1092 1
  199.052 4.6891 47
  200.056 0.2919 3
  201.155 0.2118 2
  203.028 3.5892 36
  204.032 0.2679 3
  206.078 0.7858 8
  217.044 1.4249 14
  218.052 70.8536 708
  218.581 0.1581 2
  218.727 0.245 2
  219.055 5.9153 59
  219.822 0.1501 1
  220.059 0.2276 2
  220.374 0.1117 1
  228.082 0.4239 4
  231.061 0.2126 2
  234.075 6.3588 64
  235.078 0.6813 7
  236.071 0.936 9
  244.032 0.2926 3
  245.039 0.5857 6
  246.064 0.3206 3
  256.076 3.5425 35
  257.079 0.3769 4
  275.075 2.4743 25
  276.078 0.2618 3
  283.065 0.9306 9
  284.071 6.2662 63
  285.074 0.7317 7
  301.054 0.1564 2
  302.062 0.4826 5
  303.069 46.275 462
  304.073 5.5797 56
  304.5 0.1328 1
  305.076 0.5378 5
//