ACCESSION: MSBNK-RIKEN-PR305248
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$SPLASH: splash10-0080-0930000000-dbbc5d659c58ced60bed
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  116.0546 34.0 34
  128.0531 22.0 22
  131.0403 25.0 25
  133.05545 27.0 27
  157.05106 82.0 82
  158.06096 168.0 168
  159.0571 47.0 47
  160.71667 23.0 23
  169.0506 86.0 86
  170.04268 76.0 76
  170.05008 161.0 161
  170.06281 669.0 668
  171.04663 26.0 26
  171.06215 115.0 115
  172.06358 36.0 36
  172.07773 31.0 31
  182.04135 22.0 22
  182.04883 60.0 60
  182.06482 67.0 67
  183.05077 153.0 153
  183.06001 54.0 54
  183.0695 20.0 20
  184.06403 699.0 698
  185.0704 1000.0 999
  186.07288 114.0 114
  195.06856 29.0 29
  196.01212 23.0 23
  196.06129 39.0 39
  196.07053 64.0 64
  196.09219 25.0 25
  197.07028 64.0 64
  198.06517 23.0 23
  198.08334 50.0 50
  199.08755 69.0 69
  199.09668 31.0 31
  200.09399 28.0 28
  208.0591 32.0 32
  208.07271 28.0 28
  210.07852 23.0 23
  211.07864 25.0 25
  212.07845 37.0 37
  212.09099 22.0 22
  213.10229 48.0 48
  220.08116 23.0 23
  222.08362 29.0 29
  223.08147 45.0 45
  233.07169 22.0 22
  233.09186 66.0 66
  235.08176 143.0 143
  235.09494 33.0 33
  236.08661 61.0 61
  237.09499 28.0 28
  237.11121 23.0 23
  237.26056 32.0 32
  238.12648 25.0 25
  239.07443 31.0 31
  248.09886 25.0 25
  252.07722 22.0 22
  258.10156 47.0 47
  261.09988 33.0 33
  261.1192 40.0 40
  264.09961 44.0 44
  273.0939 48.0 48
  275.11722 23.0 23
  275.12714 25.0 25
  278.11365 27.0 27
  288.12363 25.0 25
  289.12567 33.0 33
  289.13922 80.0 80
  290.14267 49.0 49
  290.15048 23.0 23
  291.12112 44.0 44
  292.12302 27.0 27
  298.14609 26.0 26
  305.12476 22.0 22
  306.14166 26.0 26
  307.13257 23.0 23
  307.14697 72.0 72
  308.14902 31.0 31
  308.16025 23.0 23
  309.40442 22.0 22
//