ACCESSION: MSBNK-RIKEN-PR301379
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$SPLASH: splash10-014l-0900000000-133e94f5bcb694b421af
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  62.01775 113.0 113
  65.03625 61.0 61
  78.03547 140.0 140
  78.03929 130.0 130
  80.05045 82.0 82
  91.03749 72.0 72
  91.05984 130.0 130
  98.09488 72.0 72
  102.03705 85.0 85
  115.05054 109.0 109
  115.05773 208.0 208
  116.05181 249.0 249
  116.05953 55.0 55
  117.05662 184.0 184
  117.06674 61.0 61
  118.05021 96.0 96
  127.05554 270.0 270
  128.04945 386.0 386
  129.05424 177.0 177
  130.05878 89.0 89
  130.06815 297.0 297
  130.07614 137.0 137
  131.06508 68.0 68
  139.05692 102.0 102
  140.05055 58.0 58
  140.06387 82.0 82
  141.05717 307.0 307
  141.06949 75.0 75
  142.05444 89.0 89
  142.06419 137.0 137
  143.0719 294.0 294
  144.07219 106.0 106
  144.08122 177.0 177
  144.08942 78.0 78
  152.04381 58.0 58
  152.06177 85.0 85
  153.05478 102.0 102
  155.06075 150.0 150
  155.06985 116.0 116
  156.06908 266.0 266
  156.07591 338.0 338
  156.08717 167.0 167
  157.07329 126.0 126
  157.08084 123.0 123
  162.43315 68.0 68
  166.06549 85.0 85
  166.07445 72.0 72
  167.07481 1000.0 999
  168.06479 143.0 143
  168.07167 372.0 372
  168.08943 300.0 300
  169.07063 225.0 225
  169.08334 177.0 177
  170.07224 58.0 58
  170.08302 341.0 341
  170.09126 174.0 174
  171.09427 205.0 205
  177.05099 68.0 68
  178.06616 119.0 119
  178.07262 58.0 58
  180.06932 147.0 147
  180.07822 58.0 58
  181.08244 215.0 215
  182.08556 68.0 68
  183.08194 61.0 61
  183.09337 410.0 410
  184.08734 82.0 82
  185.91058 113.0 113
  192.06386 256.0 256
  193.06715 133.0 133
  193.0752 157.0 157
  193.21696 68.0 68
  194.08089 683.0 682
  194.09061 181.0 181
  194.10364 89.0 89
  195.0797 68.0 68
  195.09222 300.0 300
  196.06909 61.0 61
  196.09131 96.0 96
  201.05212 68.0 68
  203.07181 92.0 92
  206.07999 68.0 68
  207.09116 208.0 208
  207.10048 294.0 294
  208.09964 75.0 75
  209.10527 345.0 345
//