ACCESSION: MSBNK-RIKEN-PR305136
RECORD_TITLE: Rauwolscine; 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$NAME: Rauwolscine
CH$COMPOUND_CLASS: Yohimbine alkaloids
CH$FORMULA: C₂₁H₂₆N₂O₃
CH$EXACT_MASS: 354.45
CH$SMILES: COC(=O)C1C(O)CCC2CN3CCC4=C(NC5=CC=CC=C45)C3CC12
CH$IUPAC: InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3
CH$LINK: INCHIKEY BLGXFZZNTVWLAY-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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 4.007733
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 353.18706624783

PK$SPLASH: splash10-0fr6-0592000000-a56b7bbc705ed0ab7ab6
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  92.04922 68.0 68
  94.03103 66.0 66
  95.04773 66.0 66
  96.04371 52.0 52
  102.94862 58.0 58
  122.09389 49.0 49
  135.06352 52.0 52
  142.0619 110.0 110
  156.08188 99.0 99
  156.08983 79.0 79
  158.06294 58.0 58
  158.07024 58.0 58
  167.06104 118.0 118
  168.06491 49.0 49
  168.07484 60.0 60
  169.07535 526.0 525
  171.08495 145.0 145
  178.08203 66.0 66
  182.08357 99.0 99
  183.0934 208.0 208
  184.09853 90.0 90
  185.10884 49.0 49
  192.09602 74.0 74
  206.09468 55.0 55
  207.09297 63.0 63
  208.10544 68.0 68
  210.11723 74.0 74
  221.10262 52.0 52
  221.11513 55.0 55
  223.11829 49.0 49
  224.1391 82.0 82
  235.12814 55.0 55
  236.10492 181.0 181
  237.1105 52.0 52
  248.12614 63.0 63
  250.12805 58.0 58
  263.09543 58.0 58
  263.15442 55.0 55
  264.14838 71.0 71
  265.13641 164.0 164
  265.15503 55.0 55
  276.16367 52.0 52
  277.14075 63.0 63
  277.15701 55.0 55
  277.17386 290.0 290
  293.16922 1000.0 999
  294.168 351.0 351
  295.17371 49.0 49
  303.14465 153.0 153
  303.15466 288.0 288
  304.1524 296.0 296
  319.14417 58.0 58
  321.15652 101.0 101
  353.19882 82.0 82
//