ACCESSION: MSBNK-RIKEN-PR305245
RECORD_TITLE: Reserpic acid; 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$NAME: Reserpic acid
CH$COMPOUND_CLASS: Corynanthean-type alkaloids
CH$FORMULA: C₂₂H₂₈N₂O₅
CH$EXACT_MASS: 400.475
CH$SMILES: COC1C(O)CC2CN3CCC4=C(NC5=C4C=CC(OC)=C5)C3CC2C1C(O)=O
CH$IUPAC: InChI=1S/C22H28N2O5/c1-28-12-3-4-13-14-5-6-24-10-11-7-18(25)21(29-2)19(22(26)27)15(11)9-17(24)20(14)23-16(13)8-12/h3-4,8,11,15,17-19,21,23,25H,5-7,9-10H2,1-2H3,(H,26,27)
CH$LINK: INCHIKEY JVHNBFFHWQQPLL-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 3.89345
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 399.19254554783

PK$SPLASH: splash10-0a4i-0239000000-bc6abd7c96359fb92732
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  145.04495 8.0 8
  157.05304 8.0 8
  158.05435 7.0 7
  158.06342 14.0 14
  159.07495 8.0 8
  165.1151 6.0 6
  170.05362 14.0 14
  171.06203 8.0 8
  172.0694 10.0 10
  183.05914 20.0 20
  184.05061 14.0 14
  184.06389 106.0 106
  184.08069 22.0 22
  185.06903 131.0 131
  186.08687 15.0 15
  197.07683 8.0 8
  198.07904 34.0 34
  199.07343 11.0 11
  199.08504 70.0 70
  199.95604 21.0 21
  200.09235 6.0 6
  203.64388 9.0 9
  209.0715 6.0 6
  210.08043 6.0 6
  211.09715 6.0 6
  212.09756 6.0 6
  212.56628 8.0 8
  213.09995 23.0 23
  215.11502 6.0 6
  223.08736 14.0 14
  224.0932 6.0 6
  227.11066 7.0 7
  236.08473 7.0 7
  236.09343 15.0 15
  237.10022 6.0 6
  237.10869 10.0 10
  247.09683 7.0 7
  248.10014 6.0 6
  248.11209 6.0 6
  249.0972 7.0 7
  263.12335 7.0 7
  264.12967 8.0 8
  265.13412 7.0 7
  267.09943 7.0 7
  289.13123 23.0 23
  289.14252 12.0 12
  290.14255 284.0 284
  290.44452 6.0 6
  291.13867 43.0 43
  291.15189 25.0 25
  291.16931 8.0 8
  295.14301 6.0 6
  304.16125 6.0 6
  305.15973 29.0 29
  305.17105 33.0 33
  306.12823 6.0 6
  306.17291 80.0 80
  307.15015 13.0 13
  308.15326 1000.0 999
  309.1557 202.0 202
  310.15411 26.0 26
  310.18192 8.0 8
  321.09531 10.0 10
  323.16 15.0 15
  323.16806 28.0 28
  323.18137 63.0 63
  324.16602 15.0 15
  324.19241 24.0 24
  324.56027 9.0 9
  337.16281 7.0 7
  338.16403 8.0 8
  340.17926 75.0 75
  340.19339 19.0 19
  341.18427 49.0 49
  341.1994 11.0 11
  355.20392 8.0 8
  399.18265 7.0 7
//