ACCESSION: MSBNK-RIKEN-PR300468
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$SPLASH: splash10-00l5-0980000000-e8d31b4f8b0a20039449
PK$NUM_PEAK: 209
PK$PEAK: m/z int. rel.int.
  80.04456 26.0 26
  82.06498 36.0 36
  103.05396 44.0 44
  105.07001 49.0 49
  117.05982 29.0 29
  117.06854 26.0 26
  118.05048 32.0 32
  121.06355 64.0 64
  121.07238 61.0 61
  123.08456 48.0 48
  127.05727 20.0 20
  129.06955 23.0 23
  130.06567 32.0 32
  130.07692 31.0 31
  131.05182 23.0 23
  131.06946 20.0 20
  131.07678 46.0 46
  132.03714 24.0 24
  133.07544 19.0 19
  135.07985 35.0 35
  135.10191 26.0 26
  137.04779 23.0 23
  138.05949 23.0 23
  144.06125 35.0 35
  146.03123 39.0 39
  146.05737 45.0 45
  146.07289 64.0 64
  147.063 71.0 71
  147.07492 77.0 77
  148.0627 30.0 30
  148.07312 47.0 47
  148.08932 29.0 29
  149.05994 85.0 85
  149.09563 31.0 31
  150.05925 58.0 58
  150.06935 124.0 124
  151.07562 97.0 97
  152.07101 19.0 19
  155.08388 32.0 32
  157.05724 20.0 20
  158.07355 18.0 18
  159.05954 64.0 64
  159.069 20.0 20
  159.07613 22.0 22
  159.08386 28.0 28
  160.06798 19.0 19
  160.07715 20.0 20
  160.08861 59.0 59
  160.12346 19.0 19
  161.0414 19.0 19
  161.0547 26.0 26
  161.08507 130.0 130
  162.06328 30.0 30
  162.08688 95.0 95
  163.08727 42.0 42
  163.10107 73.0 73
  164.07927 31.0 31
  165.08997 543.0 542
  165.10014 91.0 91
  168.65466 40.0 40
  168.73923 18.0 18
  171.07637 23.0 23
  172.08876 18.0 18
  174.05481 19.0 19
  174.06787 104.0 104
  175.06056 52.0 52
  175.07245 44.0 44
  175.10368 27.0 27
  176.07088 41.0 41
  176.07983 146.0 146
  176.08931 67.0 67
  176.13409 30.0 30
  177.07066 82.0 82
  177.07944 163.0 163
  177.08673 155.0 155
  177.09372 133.0 133
  178.08389 31.0 31
  178.09998 55.0 55
  179.10089 81.0 81
  179.11743 30.0 30
  183.08151 19.0 19
  185.10045 46.0 46
  185.1151 111.0 111
  186.1268 30.0 30
  187.06348 21.0 21
  189.07852 26.0 26
  189.08894 31.0 31
  189.097 44.0 44
  190.08661 347.0 347
  190.1189 26.0 26
  191.09326 140.0 140
  191.11185 43.0 43
  192.08478 20.0 20
  192.09915 211.0 211
  192.11087 126.0 126
  193.10039 19.0 19
  194.12848 19.0 19
  198.09651 18.0 18
  199.1076 72.0 72
  199.11562 37.0 37
  201.09056 59.0 59
  201.10251 53.0 53
  202.09618 49.0 49
  202.10384 36.0 36
  202.12354 228.0 228
  203.96863 23.0 23
  204.10143 29.0 29
  205.10764 234.0 234
  205.12186 141.0 141
  205.32747 17.0 17
  206.11052 32.0 32
  206.11925 45.0 45
  207.11433 20.0 20
  211.0955 19.0 19
  211.13857 30.0 30
  212.07024 28.0 28
  213.10434 24.0 24
  214.09393 62.0 62
  214.11511 49.0 49
  215.10484 18.0 18
  218.06889 20.0 20
  218.12325 17.0 17
  219.09769 21.0 21
  226.1208 19.0 19
  226.13879 44.0 44
  228.09898 46.0 46
  228.11147 19.0 19
  228.14523 31.0 31
  229.10817 40.0 40
  229.282 51.0 51
  230.07407 49.0 49
  230.11989 534.0 533
  230.15898 33.0 33
  231.0994 18.0 18
  231.11885 96.0 96
  231.1274 178.0 178
  231.14079 22.0 22
  232.12154 17.0 17
  232.13542 21.0 21
  233.14793 30.0 30
  239.13242 26.0 26
  240.10768 19.0 19
  240.1416 58.0 58
  241.13069 18.0 18
  242.10634 36.0 36
  242.12096 189.0 189
  242.1443 29.0 29
  243.11641 19.0 19
  243.13043 44.0 44
  244.13528 166.0 166
  245.13086 23.0 23
  246.09851 18.0 18
  246.13208 60.0 60
  246.14886 1000.0 999
  247.15167 148.0 148
  248.14967 33.0 33
  254.14877 28.0 28
  255.15448 24.0 24
  255.77856 22.0 22
  256.10406 34.0 34
  256.12775 91.0 91
  256.63596 39.0 39
  257.1152 32.0 32
  257.13858 72.0 72
  258.11307 78.0 78
  258.133 25.0 25
  258.14938 31.0 31
  259.15656 50.0 50
  259.173 17.0 17
  260.1496 42.0 42
  262.17462 67.0 67
  270.1301 18.0 18
  270.15021 38.0 38
  270.16113 22.0 22
  272.16348 94.0 94
  272.17303 118.0 118
  273.1731 49.0 49
  274.11569 23.0 23
  274.15024 42.0 42
  274.18179 23.0 23
  275.17764 24.0 24
  275.18893 36.0 36
  282.07135 19.0 19
  285.17255 21.0 21
  286.16626 54.0 54
  286.19266 29.0 29
  287.17181 23.0 23
  317.09836 20.0 20
  335.17789 40.0 40
  356.15756 26.0 26
  374.19534 21.0 21
  376.21045 25.0 25
  390.20969 47.0 47
  396.02368 19.0 19
  405.23355 55.0 55
  406.20306 38.0 38
  406.24448 21.0 21
  407.23856 33.0 33
  416.86896 46.0 46
  418.20575 32.0 32
  420.24588 19.0 19
  421.25137 36.0 36
  422.24841 24.0 24
  436.25879 28.0 28
  446.24188 19.0 19
  449.2532 34.0 34
  452.26508 30.0 30
  465.28973 17.0 17
  466.28741 60.0 60
//