ACCESSION: MSBNK-RIKEN-PR311110
RECORD_TITLE: Strictosidine; 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: Annotation level-3

CH$NAME: Strictosidine
CH$COMPOUND_CLASS: Carbolines
CH$FORMULA: C₂₇H₃₄N₂O₉
CH$EXACT_MASS: 530.574
CH$SMILES: O=C(OC)C2=COC(OC1OC(CO)C(O)C(O)C1(O))C(C=C)C2CC4NCCC=3C=5C=CC=CC=5(NC=34)
CH$IUPAC: InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3
CH$LINK: INCHIKEY XBAMJZTXGWPTRM-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 4.36
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 531.2357

PK$SPLASH: splash10-001i-0132090000-1b81c1550dc67eacfbce
PK$NUM_PEAK: 115
PK$PEAK: m/z int. rel.int.
  85.03226 41.0 20
  92.04338 24.0 12
  119.05835 20.0 10
  127.04057 16.0 8
  129.07072 18.0 9
  130.06361 33.0 16
  130.07233 18.0 9
  133.03017 20.0 10
  144.08046 117.0 56
  151.03345 16.0 8
  151.04077 50.0 24
  153.0538 16.0 8
  156.0609 16.0 8
  156.09138 17.0 8
  165.04855 18.0 9
  165.05739 109.0 53
  168.06769 17.0 8
  170.09514 17.0 8
  170.10568 16.0 8
  171.10262 20.0 10
  173.1001 17.0 8
  174.0509 27.0 13
  183.54517 17.0 8
  184.06425 20.0 10
  194.1028 20.0 10
  195.10727 19.0 9
  200.35861 16.0 8
  204.08298 16.0 8
  208.09557 16.0 8
  210.12857 17.0 8
  220.06435 17.0 8
  230.10411 20.0 10
  231.09702 16.0 8
  232.10916 17.0 8
  232.11826 34.0 16
  235.39053 20.0 10
  236.16383 25.0 12
  240.10144 17.0 8
  245.09138 18.0 9
  246.09261 20.0 10
  246.14572 20.0 10
  250.09714 73.0 35
  250.11188 111.0 54
  251.09763 66.0 32
  255.13333 16.0 8
  256.12393 18.0 9
  260.1123 16.0 8
  264.13425 16.0 8
  265.11319 16.0 8
  267.11566 16.0 8
  267.15167 18.0 9
  267.16507 18.0 9
  273.13547 16.0 8
  274.0831 16.0 8
  274.10724 17.0 8
  274.12726 43.0 21
  275.11423 16.0 8
  278.07678 22.0 11
  280.14008 24.0 12
  281.13712 17.0 8
  282.11581 36.0 17
  282.13052 51.0 25
  283.08423 20.0 10
  283.13153 18.0 9
  284.11639 26.0 13
  287.10049 16.0 8
  288.11041 23.0 11
  290.11441 19.0 9
  292.15002 16.0 8
  299.14691 18.0 9
  301.11081 18.0 9
  302.12036 37.0 18
  303.12848 16.0 8
  306.11063 17.0 8
  308.11887 17.0 8
  309.12503 21.0 10
  312.21249 24.0 12
  320.11816 47.0 23
  320.13431 34.0 16
  320.18466 16.0 8
  321.13013 16.0 8
  322.13522 41.0 20
  322.14981 39.0 19
  323.12518 18.0 9
  323.15747 16.0 8
  333.14764 18.0 9
  333.16513 16.0 8
  334.13867 80.0 39
  335.13284 16.0 8
  338.14764 19.0 9
  340.14087 80.0 39
  341.14978 33.0 16
  342.16708 16.0 8
  349.18604 22.0 11
  350.13113 17.0 8
  351.17859 22.0 11
  352.14459 177.0 85
  353.13199 20.0 10
  353.14459 40.0 19
  353.16241 32.0 15
  387.5007 22.0 11
  402.1102 17.0 8
  413.14066 16.0 8
  414.18906 16.0 8
  444.20383 22.0 11
  447.69815 23.0 11
  452.15991 16.0 8
  503.2164 34.0 16
  514.19574 311.0 150
  514.21539 507.0 245
  515.20197 71.0 34
  515.22076 23.0 11
  516.20056 32.0 15
  517.20966 16.0 8
  531.23541 2070.0 999
//