ACCESSION: MSBNK-RIKEN-PR301363
RECORD_TITLE: Anabasamine; 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$NAME: Anabasamine
CH$COMPOUND_CLASS: Bipyridines and oligopyridines
CH$FORMULA: C₁₆H₁₉N₃
CH$EXACT_MASS: 253.349
CH$SMILES: CN1CCCCC1C1=CN=C(C=C1)C1=CN=CC=C1
CH$IUPAC: InChI=1S/C16H19N3/c1-19-10-3-2-6-16(19)14-7-8-15(18-12-14)13-5-4-9-17-11-13/h4-5,7-9,11-12,16H,2-3,6,10H2,1H3
CH$LINK: INCHIKEY TZRDBHMKTWECOV-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 2.37115
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 254.1651741

PK$SPLASH: splash10-01bc-1900000000-a33d532ea063ac6a5043
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
  57.06078 72.0 72
  64.02918 91.0 91
  70.06769 86.0 86
  78.02932 102.0 102
  78.03619 321.0 321
  79.03156 53.0 53
  79.0412 58.0 58
  84.07956 55.0 55
  89.04059 47.0 47
  89.04601 72.0 72
  90.04579 108.0 108
  91.04185 47.0 47
  91.04834 50.0 50
  91.05608 100.0 100
  92.04291 58.0 58
  92.04881 58.0 58
  93.05838 72.0 72
  102.05135 64.0 64
  104.05023 271.0 271
  105.04671 111.0 111
  114.03645 47.0 47
  114.045 114.0 114
  114.05319 50.0 50
  115.04793 271.0 271
  115.05564 482.0 482
  116.0071 91.0 91
  116.05842 166.0 166
  117.05882 230.0 230
  117.07176 50.0 50
  118.05254 53.0 53
  118.86757 47.0 47
  127.05524 111.0 111
  129.06029 105.0 105
  130.06848 249.0 249
  131.065 141.0 141
  132.07465 55.0 55
  139.04727 50.0 50
  140.04688 89.0 89
  140.06035 55.0 55
  141.05986 402.0 402
  141.07167 69.0 69
  142.0578 125.0 125
  142.06694 307.0 307
  143.05646 64.0 64
  143.07414 53.0 53
  144.07314 91.0 91
  144.08046 61.0 61
  145.06853 47.0 47
  146.1012 50.0 50
  151.05086 191.0 191
  151.06577 58.0 58
  152.06931 150.0 150
  153.05984 47.0 47
  154.062 258.0 258
  155.06024 319.0 319
  155.06908 139.0 139
  156.05342 58.0 58
  156.06996 230.0 230
  156.08453 78.0 78
  157.07596 515.0 514
  157.08157 249.0 249
  157.09068 80.0 80
  166.01442 50.0 50
  166.06616 180.0 180
  167.05885 80.0 80
  167.06906 222.0 222
  167.07614 440.0 440
  167.20683 50.0 50
  168.02556 64.0 64
  168.06046 119.0 119
  168.07446 316.0 316
  168.08298 324.0 324
  169.06485 139.0 139
  169.08002 183.0 183
  169.09131 83.0 83
  170.06282 55.0 55
  170.08334 1000.0 999
  170.09587 66.0 66
  171.08052 80.0 80
  172.09641 69.0 69
  177.0565 80.0 80
  178.06364 141.0 141
  179.05464 64.0 64
  180.08626 64.0 64
  181.07118 114.0 114
  181.08467 119.0 119
  183.09052 576.0 575
  184.08972 69.0 69
  184.10307 50.0 50
  185.09644 47.0 47
  192.05464 69.0 69
  192.06891 255.0 255
  193.07123 324.0 324
  194.07953 330.0 330
  194.09763 55.0 55
  195.07111 47.0 47
  195.08266 47.0 47
  195.0919 219.0 219
  197.10992 66.0 66
  205.08519 75.0 75
  206.0892 58.0 58
  207.08864 249.0 249
  207.09634 266.0 266
  208.09682 102.0 102
  210.10602 64.0 64
  210.11757 69.0 69
  211.12599 55.0 55
  221.10184 53.0 53
  226.98216 64.0 64
//