MassBank Record: MPR00082

Mass Spectrum

Chemical Structure

ACCESSION: MPR00082
RECORD_TITLE: Myristicin; LC-ESI-ITFT; MS2; pos
DATE: 2016.01.25 (Created 2016.01.25)
AUTHORS: Research Center for Medicinal Plant Resources, NIBIOHN
LICENSE: CC BY-SA
COPYRIGHT: Copyright (c) Research Center for Medicinal Plant Resources, NIBIOHN
COMMENT: Myristicin
COMMENT: Standard
CH$NAME: Myristicin
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C11H12O3
CH$EXACT_MASS: 192.07864
CH$SMILES: C=CCc(c1)cc(O2)c(OC2)c(OC)1
CH$IUPAC: InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3
CH$LINK: CAS 607-91-0
CH$LINK: KEGG C10480
CH$LINK: NIKKAJI J36.670F
AC$INSTRUMENT: Orbitrap Velos Pro, ThermoFisher Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: SCANNING_RANGE 100 to 2000
AC$CHROMATOGRAPHY: COLUMN_NAME Nomura Chemical Develosil C30-UG (2.0 x 150 mm x 5.0um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT B = 5% (0 min) to 5 % (2 min) to 95 % (18 min) to 95 % (25 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: SOLVENT A:10mM ammonium formate/H2O
AC$CHROMATOGRAPHY: SOLVENT B:CH3CN
MS$FOCUSED_ION: BASE_PEAK 193.09
MS$FOCUSED_ION: ION_TYPE [M+H]+
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  103.054 125.402 13
  103.0542 140.297 14
  105.070 250.135 25
  105.0702 409.365 41
  105.0703 436.169 44
  105.0704 311.210 31
  105.0705 140.661 14
  107.049 175.392 18
  107.0492 371.805 37
  107.0493 483.945 48
  107.0494 419.853 42
  107.0495 238.599 24
  124.052 116.821 12
  124.0522 119.765 12
  131.049 110.474 11
  131.0492 164.400 16
  131.0493 160.457 16
  133.064 283.454 28
  133.065 619.328 62
  133.0652 822.976 82
  133.0653 727.546 73
  133.0654 422.069 42
  133.0655 143.710 14
  135.080 669.038 67
  135.0802 1864.837 186
  135.0803 2917.517 291
  135.0804 2990.153 299
  135.081 2044.226 204
  135.0812 870.163 87
  135.0813 192.526 19
  137.059 110.259 11
  137.0592 393.910 39
  137.0593 700.505 70
  137.060 795.354 79
  137.0602 603.050 60
  137.0603 291.569 29
  139.038 111.804 11
  139.039 262.639 26
  139.0392 367.024 37
  139.0393 339.883 34
  139.0394 207.871 21
  143.049 116.105 12
  143.0492 205.362 21
  143.0493 232.932 23
  143.0494 176.390 18
  148.052 117.164 12
  148.0522 126.974 13
  151.038 221.097 22
  151.039 487.372 49
  151.0392 652.068 65
  151.0393 579.911 58
  151.0394 338.359 34
  151.0395 115.952 12
  152.046 159.059 16
  152.0462 396.786 40
  152.047 577.190 58
  152.0472 554.926 55
  152.0473 353.893 35
  152.0474 136.832 14
  161.059 725.041 72
  161.0592 1938.666 194
  161.060 2952.583 295
  161.0602 2954.136 295
  161.0603 1965.887 196
  161.0604 804.620 80
  161.0605 162.211 16
  163.072 147.763 15
  163.0722 116.263 12
  163.074 190.796 19
  163.075 702.232 70
  163.0752 3631.884 363
  163.0753 7684.781 768
  163.0754 10000.000 999
  163.0755 8673.689 867
  163.076 4918.022 491
  163.0762 1608.878 161
  163.0763 235.290 24
  163.077 164.950 16
  163.078 130.293 13
  163.0782 112.553 11
  165.054 464.548 46
  165.0542 1380.396 138
  165.0543 2247.682 225
  165.0544 2387.121 238
  165.055 1694.907 169
  165.0552 754.869 75
  165.0553 174.205 17
  165.090 120.880 12
  165.0902 834.896 83
  165.0903 1948.952 195
  165.0904 2717.649 271
  165.091 2516.396 251
  165.0912 1540.966 154
  165.0913 565.679 57
  175.075 117.091 12
  175.0752 323.270 32
  175.0753 501.137 50
  175.0754 509.011 51
  175.0755 344.476 34
  175.076 144.537 14
//