ACCESSION: MSBNK-RIKEN-PR310561
RECORD_TITLE: Remerine; 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$NAME: Remerine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₈H₁₇NO₂
CH$EXACT_MASS: 279.339
CH$SMILES: CN1CCC2=CC3=C(OCO3)C3=C2C1CC1=CC=CC=C31
CH$IUPAC: InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3
CH$LINK: INCHIKEY JCTYWRARKVGOBK-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 4.89
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 280.13321

PK$SPLASH: splash10-000w-0290000000-8d449e34cba0743b7560
PK$NUM_PEAK: 174
PK$PEAK: m/z int. rel.int.
  103.46791 24.0 1
  109.38998 21.0 1
  121.67151 17.0 1
  141.06821 21.0 1
  151.05396 24.0 1
  152.06322 22.0 1
  153.0687 17.0 1
  162.12341 21.0 1
  162.50659 21.0 1
  165.04793 27.0 1
  165.05644 20.0 1
  165.06914 350.0 19
  166.07481 86.0 5
  166.99985 17.0 1
  169.76135 17.0 1
  169.84644 17.0 1
  174.97559 17.0 1
  176.05452 20.0 1
  176.06808 17.0 1
  177.0688 17.0 1
  178.06468 130.0 7
  178.0773 1197.0 66
  179.08583 664.0 37
  180.09093 51.0 3
  181.0833 26.0 1
  181.20476 18.0 1
  182.69466 20.0 1
  186.12332 19.0 1
  186.5009 31.0 2
  189.0712 932.0 51
  189.11952 19.0 1
  189.15004 26.0 1
  190.03819 23.0 1
  190.07796 2291.0 126
  190.09598 62.0 3
  190.10719 24.0 1
  190.30371 41.0 2
  190.48688 21.0 1
  190.95334 17.0 1
  191.03528 66.0 4
  191.04504 80.0 4
  191.05751 122.0 7
  191.0856 6930.0 381
  191.12784 23.0 1
  191.15781 20.0 1
  191.30188 18.0 1
  191.9137 18.0 1
  192.01234 20.0 1
  192.02902 17.0 1
  192.05174 33.0 2
  192.09023 1546.0 85
  192.65933 23.0 1
  193.06648 66.0 4
  193.08278 25.0 1
  193.09535 235.0 13
  193.10492 237.0 13
  193.25604 17.0 1
  194.0755 83.0 5
  194.09505 27.0 1
  194.10573 95.0 5
  195.09453 18.0 1
  195.10658 21.0 1
  196.17116 20.0 1
  200.05281 39.0 2
  200.06639 166.0 9
  200.65117 18.0 1
  201.05051 19.0 1
  201.07065 2137.0 118
  202.07693 1222.0 67
  202.3268 22.0 1
  202.42509 23.0 1
  202.50668 24.0 1
  203.04578 34.0 2
  203.06416 18.0 1
  203.08513 1197.0 66
  203.56667 24.0 1
  204.08365 72.0 4
  204.09534 60.0 3
  204.97797 20.0 1
  205.06297 72.0 4
  205.07741 31.0 2
  205.09926 50.0 3
  205.10966 26.0 1
  206.07072 101.0 6
  206.83347 30.0 2
  207.06195 49.0 3
  207.08012 549.0 30
  208.0862 20.0 1
  209.09979 19.0 1
  213.53479 25.0 1
  213.8893 20.0 1
  217.05046 24.0 1
  217.06416 24.0 1
  217.40041 36.0 2
  218.03152 26.0 1
  218.07341 242.0 13
  218.56444 18.0 1
  219.00089 24.0 1
  219.04156 24.0 1
  219.05403 23.0 1
  219.08049 3364.0 185
  219.20973 25.0 1
  220.06035 62.0 3
  220.08591 508.0 28
  220.10605 17.0 1
  220.20036 25.0 1
  221.03024 25.0 1
  221.05733 152.0 8
  221.09186 143.0 8
  221.10008 238.0 13
  222.06544 30.0 2
  222.2323 21.0 1
  223.06889 18.0 1
  230.07382 17.0 1
  231.07579 216.0 12
  231.08542 180.0 10
  231.09642 45.0 2
  232.08327 105.0 6
  232.09242 39.0 2
  233.08195 26.0 1
  233.09036 51.0 3
  234.05257 31.0 2
  234.06204 55.0 3
  234.09886 21.0 1
  235.85164 17.0 1
  236.13757 17.0 1
  237.08858 46.0 3
  237.10196 50.0 3
  238.09018 69.0 4
  239.8179 17.0 1
  247.07121 56.0 3
  247.08147 25.0 1
  247.09093 17.0 1
  247.32587 17.0 1
  248.07632 21.0 1
  248.08591 37.0 2
  248.10504 29.0 2
  248.15993 20.0 1
  248.38632 22.0 1
  248.85435 18.0 1
  248.86961 20.0 1
  248.89868 27.0 1
  248.94225 35.0 2
  248.9697 19.0 1
  248.99475 18.0 1
  249.04747 45.0 2
  249.05484 23.0 1
  249.09171 18158.0 999
  249.13695 215.0 12
  249.18079 20.0 1
  249.33807 17.0 1
  249.60008 27.0 1
  249.70554 18.0 1
  249.72897 17.0 1
  250.03641 19.0 1
  250.054 28.0 2
  250.06235 22.0 1
  250.09497 3796.0 209
  251.08643 101.0 6
  251.1003 215.0 12
  252.09192 40.0 2
  252.105 47.0 3
  252.22101 18.0 1
  252.30316 31.0 2
  254.20758 31.0 2
  264.09323 17.0 1
  268.45728 30.0 2
  278.06305 20.0 1
  279.05472 18.0 1
  279.095 17.0 1
  280.08694 21.0 1
  280.10669 62.0 3
  280.13373 13712.0 754
  280.18039 252.0 14
//