ACCESSION: MSBNK-RIKEN-PR300480
RECORD_TITLE: Emetine; 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: registered in RIKEN PlaSMA

CH$NAME: Emetine
CH$COMPOUND_CLASS: Emetine alkaloids
CH$FORMULA: C₂₉H₄₀N₂O₄
CH$EXACT_MASS: 480.649
CH$SMILES: CC[C@H]1CN2CCC3=CC(OC)=C(OC)C=C3[C@@H]2C[C@@H]1C[C@H]1NCCC2=CC(OC)=C(OC)C=C12
CH$IUPAC: InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1
CH$LINK: INCHIKEY AUVVAXYIELKVAI-CKBKHPSWSA-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 3.412183
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 481.3060842

PK$SPLASH: splash10-001j-0380900000-0950aad972ab4a752167
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
  97.08382 8.0 8
  110.09947 12.0 12
  112.11678 8.0 8
  146.07922 10.0 10
  148.08192 6.0 6
  149.05231 8.0 8
  150.06512 9.0 9
  160.08588 12.0 12
  162.09354 13.0 13
  165.08997 63.0 63
  165.09721 35.0 35
  166.09499 14.0 14
  174.09868 17.0 17
  176.04875 6.0 6
  176.07562 5.0 5
  176.08896 11.0 11
  177.08968 51.0 51
  177.65164 5.0 5
  178.09731 8.0 8
  179.1078 18.0 18
  189.07446 6.0 6
  189.08551 14.0 14
  190.08508 18.0 18
  191.09705 7.0 7
  191.10858 35.0 35
  192.09918 56.0 56
  192.11334 13.0 13
  193.08084 6.0 6
  193.10095 34.0 34
  194.12054 137.0 137
  195.12054 13.0 13
  196.10281 7.0 7
  201.09355 14.0 14
  203.09979 6.0 6
  203.11147 11.0 11
  205.11446 32.0 32
  206.11276 32.0 32
  206.12071 29.0 29
  206.13315 5.0 5
  207.12453 6.0 6
  208.13602 10.0 10
  217.11914 21.0 21
  218.11377 7.0 7
  218.12361 7.0 7
  218.13524 6.0 6
  220.13632 19.0 19
  222.08972 6.0 6
  222.15076 8.0 8
  226.0899 8.0 8
  226.13623 7.0 7
  229.12489 6.0 6
  230.10793 6.0 6
  230.13844 7.0 7
  231.12036 6.0 6
  233.15309 8.0 8
  241.50014 5.0 5
  242.1245 6.0 6
  243.12473 13.0 13
  244.12744 15.0 15
  244.14215 11.0 11
  245.14557 8.0 8
  246.10818 6.0 6
  246.14972 549.0 548
  247.15311 96.0 96
  247.16696 18.0 18
  248.16101 5.0 5
  256.13132 6.0 6
  256.14615 6.0 6
  257.14825 11.0 11
  257.15668 12.0 12
  258.15533 25.0 25
  262.18143 8.0 8
  269.15744 7.0 7
  270.13937 5.0 5
  272.1467 7.0 7
  272.168 134.0 134
  273.15765 20.0 20
  273.17609 44.0 44
  274.18204 268.0 268
  275.17261 7.0 7
  275.18701 35.0 35
  284.15295 9.0 9
  284.19238 7.0 7
  286.17688 8.0 8
  287.16125 8.0 8
  287.17554 8.0 8
  288.18875 5.0 5
  289.20755 11.0 11
  300.19839 9.0 9
  300.20746 9.0 9
  301.1954 22.0 22
  302.22684 5.0 5
  365.18503 7.0 7
  407.22021 6.0 6
  407.23587 5.0 5
  418.24634 5.0 5
  430.07269 7.0 7
  433.2431 6.0 6
  435.24442 7.0 7
  435.25949 6.0 6
  436.23193 22.0 22
  436.2486 19.0 19
  437.26849 8.0 8
  437.28326 8.0 8
  438.26532 5.0 5
  439.26434 5.0 5
  447.18964 8.0 8
  448.26694 6.0 6
  449.27109 12.0 12
  451.2756 6.0 6
  462.25681 18.0 18
  462.27744 13.0 13
  464.15839 6.0 6
  464.18341 5.0 5
  464.28317 299.0 299
  464.35388 9.0 9
  465.25317 8.0 8
  465.28619 69.0 69
  466.19763 6.0 6
  466.26102 8.0 8
  479.29675 60.0 60
  481.20605 7.0 7
  481.30798 1000.0 999
  481.46429 7.0 7
//