ACCESSION: MSBNK-RIKEN-PR300728
RECORD_TITLE: Ormosanine; 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$NAME: Ormosanine
CH$COMPOUND_CLASS: Ormosia-type alkaloids
CH$FORMULA: C₂₀H₃₅N₃
CH$EXACT_MASS: 317.521
CH$SMILES: C1CC[C@@H](NC1)[C@]12C[C@@H](C[C@@H]3CCCN[C@@H]13)[C@H]1CCCCN1C2
CH$IUPAC: InChI=1S/C20H35N3/c1-3-9-21-18(8-1)20-13-16(12-15-6-5-10-22-19(15)20)17-7-2-4-11-23(17)14-20/h15-19,21-22H,1-14H2/t15-,16+,17+,18+,19+,20+/m0/s1
CH$LINK: INCHIKEY YUKCLPPRYNXRAF-RFVXBFLTSA-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 2.244817
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 318.2903746

PK$SPLASH: splash10-000t-9520000000-34d3d58e5f2772c86e75
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  51.8927 39.0 39
  68.05009 47.0 47
  69.07143 49.0 49
  70.06673 130.0 130
  79.05429 47.0 47
  81.06969 35.0 35
  82.06351 49.0 49
  84.0789 509.0 508
  84.08573 206.0 206
  85.08394 41.0 41
  85.1963 43.0 43
  91.0441 76.0 76
  91.05319 161.0 161
  94.06216 43.0 43
  96.07708 39.0 39
  98.07217 45.0 45
  98.09705 1000.0 999
  99.10723 103.0 103
  106.05674 68.0 68
  106.06152 54.0 54
  109.51985 87.0 87
  110.0964 64.0 64
  117.06339 56.0 56
  122.09722 62.0 62
  124.10297 76.0 76
  124.11166 58.0 58
  131.08083 99.0 99
  131.08801 47.0 47
  133.1003 37.0 37
  133.10667 35.0 35
  134.10013 68.0 68
  135.11528 49.0 49
  142.07675 76.0 76
  143.08247 107.0 107
  147.10498 37.0 37
  148.10724 148.0 148
  156.07536 66.0 66
  162.12494 56.0 56
  174.12814 43.0 43
  174.21234 45.0 45
  175.12856 43.0 43
  176.13748 39.0 39
  188.13832 37.0 37
  190.16748 93.0 93
  202.16933 41.0 41
  209.17615 43.0 43
  219.19513 111.0 111
  223.20267 41.0 41
  231.17989 49.0 49
  231.19403 52.0 52
  233.19881 45.0 45
  234.20401 111.0 111
  234.21552 56.0 56
  235.41003 35.0 35
  236.22073 39.0 39
  289.2709 43.0 43
  316.29099 41.0 41
  318.25427 43.0 43
//