ACCESSION: MSBNK-RIKEN-PR300933
RECORD_TITLE: Hydrocotarnine; 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$NAME: Hydrocotarnine
CH$COMPOUND_CLASS: Tetrahydroisoquinolines
CH$FORMULA: C₁₂H₁₅NO₃
CH$EXACT_MASS: 221.256
CH$SMILES: COC1=C2CN(C)CCC2=CC2=C1OCO2
CH$IUPAC: InChI=1S/C12H15NO3/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13/h5H,3-4,6-7H2,1-2H3
CH$LINK: INCHIKEY XXANNZJIZQTCBP-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 3.328483
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 222.1124698

PK$SPLASH: splash10-004i-2900000000-c59863e92ecb17b499ae
PK$NUM_PEAK: 144
PK$PEAK: m/z int. rel.int.
  65.0392 33.0 33
  77.0404 178.0 178
  77.0472 16.0 16
  78.04191 18.0 18
  78.0526 26.0 26
  79.05672 162.0 162
  80.06129 18.0 18
  81.07517 26.0 26
  83.04502 20.0 20
  87.85706 27.0 27
  90.04308 16.0 16
  91.02677 21.0 21
  91.03919 25.0 25
  91.04834 106.0 106
  91.05326 193.0 193
  91.05836 143.0 143
  91.17331 16.0 16
  92.05859 19.0 19
  93.03543 16.0 16
  93.07169 244.0 244
  94.06171 20.0 20
  95.09281 15.0 15
  97.06446 16.0 16
  103.0545 20.0 20
  105.03551 17.0 17
  105.05295 21.0 21
  105.06149 27.0 27
  105.07106 254.0 254
  106.03691 18.0 18
  107.04903 17.0 17
  107.08544 43.0 43
  108.01589 24.0 24
  108.04314 15.0 15
  108.0539 17.0 17
  108.06322 38.0 38
  115.05154 102.0 102
  117.0607 112.0 112
  117.07206 19.0 19
  119.05296 20.0 20
  120.05782 61.0 61
  120.082 42.0 42
  121.05019 42.0 42
  121.06229 39.0 39
  121.06812 88.0 88
  121.07346 28.0 28
  121.09162 18.0 18
  121.09716 32.0 32
  123.06445 36.0 36
  123.07668 65.0 65
  123.08723 32.0 32
  127.22894 15.0 15
  128.05739 16.0 16
  130.0558 20.0 20
  131.04997 75.0 75
  132.07054 22.0 22
  132.07759 46.0 46
  132.08679 22.0 22
  133.0636 180.0 180
  133.07336 21.0 21
  133.08366 15.0 15
  134.06233 120.0 120
  134.1076 17.0 17
  135.06487 15.0 15
  135.08307 178.0 178
  135.08879 64.0 64
  136.0876 48.0 48
  137.08084 20.0 20
  138.06836 16.0 16
  144.09506 23.0 23
  145.05383 16.0 16
  146.03531 62.0 62
  146.05682 22.0 22
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  147.06769 15.0 15
  148.0526 120.0 120
  148.06668 146.0 146
  148.07594 29.0 29
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  149.06091 141.0 141
  149.0789 16.0 16
  149.09183 55.0 55
  149.39333 17.0 17
  150.06949 41.0 41
  150.07784 31.0 31
  151.02527 16.0 16
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  160.05499 35.0 35
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  161.09145 62.0 62
  161.33466 16.0 16
  162.05551 81.0 81
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  163.07747 30.0 30
  164.03268 16.0 16
  164.04449 39.0 39
  164.05576 73.0 73
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  164.08694 18.0 18
  164.106 135.0 135
  164.37344 15.0 15
  165.04051 25.0 25
  165.05302 38.0 38
  166.06187 122.0 122
  175.06363 17.0 17
  175.07689 17.0 17
  175.0889 16.0 16
  176.0195 19.0 19
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  177.0575 23.0 23
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  177.07938 15.0 15
  177.09209 16.0 16
  178.05286 50.0 50
  178.06259 80.0 80
  178.08022 17.0 17
  178.69226 18.0 18
  179.03455 37.0 37
  179.07224 1000.0 999
  180.06989 61.0 61
  180.07707 56.0 56
  189.07942 21.0 21
  190.06505 43.0 43
  190.09558 35.0 35
  191.06601 15.0 15
  191.09396 50.0 50
  191.10623 43.0 43
  192.07744 16.0 16
  192.09142 21.0 21
  193.0685 17.0 17
  193.08524 186.0 186
  193.09871 63.0 63
  194.08936 55.0 55
  195.09242 15.0 15
  195.101 23.0 23
  205.09056 24.0 24
  206.07932 17.0 17
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  207.09248 54.0 54
  207.10005 31.0 31
  222.10286 88.0 88
  222.11543 199.0 199
//