ACCESSION: MSBNK-RIKEN-PR310430
RECORD_TITLE: Atractylenolide III; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: Annotation level-1

CH$NAME: Atractylenolide III
CH$COMPOUND_CLASS: Others
CH$FORMULA: C₁₅H₂₀O₃
CH$EXACT_MASS: 248.322
CH$SMILES: CC1=C2CC3C(=C)CCCC3(C)CC2(O)OC1=O
CH$IUPAC: InChI=1S/C15H20O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h11,17H,1,4-8H2,2-3H3
CH$LINK: INCHIKEY FBMORZZOJSDNRQ-UHFFFAOYSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.91
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 249.14852

PK$SPLASH: splash10-001i-0890000000-aacd6068acb8b8a7ca5c
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
  69.07169 38.0 9
  77.03352 33.0 8
  79.05164 44.0 11
  79.05634 22.0 5
  81.07024 40.0 10
  91.05686 95.0 23
  92.74837 22.0 5
  93.068 67.0 17
  95.0881 50.0 12
  97.06121 24.0 6
  103.05622 58.0 14
  104.05731 21.0 5
  104.50291 19.0 5
  105.06954 247.0 61
  105.08051 31.0 8
  106.06709 26.0 6
  107.04297 27.0 7
  107.048 41.0 10
  107.08643 108.0 27
  109.06603 38.0 9
  109.10018 19.0 5
  111.0386 17.0 4
  115.04403 20.0 5
  115.05251 24.0 6
  116.0656 20.0 5
  117.06562 31.0 8
  117.23135 19.0 5
  119.08501 174.0 43
  121.06206 90.0 22
  123.04016 19.0 5
  123.08091 19.0 5
  124.08166 22.0 5
  128.06638 43.0 11
  129.06114 17.0 4
  129.07147 52.0 13
  131.08 41.0 10
  131.54819 18.0 4
  133.1037 69.0 17
  133.11176 19.0 5
  135.04465 278.0 69
  137.05563 27.0 7
  142.08234 53.0 13
  143.08282 33.0 8
  143.09143 51.0 13
  145.06454 17.0 4
  146.10149 25.0 6
  147.04562 40.0 10
  147.07948 86.0 21
  147.1138 45.0 11
  149.06113 325.0 80
  150.05835 17.0 4
  151.06888 47.0 12
  151.08316 22.0 5
  155.07835 23.0 6
  156.09285 52.0 13
  157.0912 88.0 22
  157.10078 49.0 12
  158.10847 24.0 6
  159.10719 20.0 5
  159.1203 169.0 42
  160.12891 53.0 13
  161.04373 24.0 6
  161.06194 350.0 87
  161.10147 40.0 10
  161.12688 19.0 5
  161.13475 46.0 11
  162.06418 77.0 19
  162.09967 19.0 5
  163.0706 367.0 91
  163.07816 429.0 106
  164.07504 22.0 5
  164.08423 39.0 10
  165.94855 27.0 7
  169.09862 17.0 4
  169.10983 18.0 4
  169.13014 20.0 5
  170.103 19.0 5
  170.11383 18.0 4
  171.12158 23.0 6
  173.12816 20.0 5
  173.33443 28.0 7
  174.99529 33.0 8
  175.07109 181.0 45
  175.07733 98.0 24
  175.08722 17.0 4
  175.10966 55.0 14
  175.14806 28.0 7
  176.07623 27.0 7
  176.15309 22.0 5
  177.08188 26.0 6
  179.55782 18.0 4
  180.09848 21.0 5
  183.08842 17.0 4
  183.11058 20.0 5
  185.08186 21.0 5
  185.10132 33.0 8
  185.11258 19.0 5
  185.13428 200.0 49
  186.12706 22.0 5
  186.13519 66.0 16
  187.10913 20.0 5
  187.11674 18.0 4
  188.12149 38.0 9
  189.07303 17.0 4
  189.09039 302.0 75
  189.10205 92.0 23
  189.12804 55.0 14
  190.0945 66.0 16
  191.09299 18.0 4
  195.12061 41.0 10
  199.10847 20.0 5
  203.14572 210.0 52
  203.15364 54.0 13
  204.1373 18.0 4
  205.0043 20.0 5
  207.76907 20.0 5
  213.11813 20.0 5
  213.13252 168.0 42
  214.13106 25.0 6
  231.13829 4039.0 999
  232.11559 20.0 5
  232.13828 482.0 119
  232.15309 74.0 18
  233.12154 17.0 4
  233.13469 63.0 16
  233.14709 39.0 10
  234.93442 19.0 5
  249.14838 916.0 227
//