ACCESSION: MSBNK-RIKEN-PR301395
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$SPLASH: splash10-014i-0900000000-26fa704e805df52f5d00
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  78.03084 97.0 97
  79.03912 54.0 54
  88.36772 54.0 54
  89.04404 101.0 101
  90.0317 45.0 45
  90.04103 57.0 57
  101.04095 118.0 118
  104.03782 52.0 52
  106.06086 54.0 54
  115.03601 142.0 142
  115.055 512.0 511
  116.04668 116.0 116
  116.05516 146.0 146
  117.05548 85.0 85
  117.06057 78.0 78
  118.04188 52.0 52
  118.06147 83.0 83
  119.06178 59.0 59
  127.0499 90.0 90
  128.0489 255.0 255
  129.04919 40.0 40
  129.06239 66.0 66
  130.06006 257.0 257
  130.06999 57.0 57
  139.05084 52.0 52
  139.06021 42.0 42
  140.0507 97.0 97
  141.05185 184.0 184
  141.05907 219.0 219
  142.06671 434.0 434
  143.07327 349.0 349
  144.06487 47.0 47
  144.07484 116.0 116
  144.09138 64.0 64
  151.05186 153.0 153
  151.05811 50.0 50
  152.05827 101.0 101
  152.06433 57.0 57
  154.07181 40.0 40
  155.05937 262.0 262
  156.06026 42.0 42
  156.07364 149.0 149
  156.08176 361.0 361
  157.06583 42.0 42
  157.0751 47.0 47
  157.08632 106.0 106
  159.96181 68.0 68
  165.05486 92.0 92
  166.06841 97.0 97
  167.07524 1000.0 999
  168.07379 373.0 373
  168.08293 252.0 252
  169.07768 446.0 446
  170.06726 90.0 90
  170.07991 241.0 241
  170.08963 175.0 175
  171.09016 175.0 175
  172.08502 45.0 45
  176.05637 85.0 85
  178.05499 40.0 40
  179.04735 45.0 45
  179.07193 40.0 40
  180.07802 250.0 250
  180.08812 144.0 144
  182.08853 40.0 40
  183.08739 170.0 170
  183.09662 370.0 370
  184.08789 120.0 120
  184.10126 47.0 47
  185.09317 42.0 42
  192.06673 175.0 175
  193.07745 113.0 113
  193.08559 134.0 134
  194.05551 52.0 52
  194.07547 50.0 50
  194.09178 356.0 356
  195.07935 42.0 42
  195.09053 366.0 366
  196.095 61.0 61
  196.10428 113.0 113
  207.08382 179.0 179
  207.09435 481.0 481
  208.09956 54.0 54
  209.11313 54.0 54
  221.11124 45.0 45
  238.14073 50.0 50
  254.15558 40.0 40
  254.16771 120.0 120
//