ACCESSION: MSBNK-RIKEN-PR300037
RECORD_TITLE: Isoformosanine; 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$NAME: Isoformosanine
CH$COMPOUND_CLASS: Indolizidines
CH$FORMULA: C₂₁H₂₄N₂O₄
CH$EXACT_MASS: 368.433
CH$SMILES: COC(=O)C1=CO[C@H](C)[C@H]2CN3CC[C@]4([C@@H]3C[C@H]12)C(O)=NC1=CC=CC=C41
CH$IUPAC: InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13+,14-,18+,21+/m1/s1
CH$LINK: INCHIKEY JMIAZDVHNCCPDM-DQDWJNSRSA-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 4.424
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 369.1808837

PK$SPLASH: splash10-00lr-0900000000-b0e9a8c2d51d180795e5
PK$NUM_PEAK: 154
PK$PEAK: m/z int. rel.int.
  55.05449 14.0 14
  70.0265 7.0 7
  77.04115 11.0 11
  78.03097 19.0 19
  79.0547 10.0 10
  79.05979 20.0 20
  80.05086 7.0 7
  81.07183 13.0 13
  82.0554 6.0 6
  82.06518 7.0 7
  83.00978 7.0 7
  83.01591 10.0 10
  83.05066 6.0 6
  90.04233 6.0 6
  91.05501 38.0 38
  93.05952 6.0 6
  95.04892 8.0 8
  103.05058 30.0 30
  103.05716 14.0 14
  104.04962 73.0 73
  105.06883 42.0 42
  106.06667 20.0 20
  108.0442 31.0 31
  108.07969 36.0 36
  109.05202 64.0 64
  111.04572 11.0 11
  115.05431 646.0 645
  116.05412 129.0 129
  117.04485 22.0 22
  117.05646 472.0 472
  117.07223 6.0 6
  118.05064 14.0 14
  118.0646 302.0 302
  119.06074 18.0 18
  119.06925 12.0 12
  120.04507 11.0 11
  122.01623 18.0 18
  122.0223 62.0 62
  124.03902 127.0 127
  124.04939 7.0 7
  125.04112 11.0 11
  127.05376 6.0 6
  128.04962 69.0 69
  129.07204 6.0 6
  130.06477 419.0 419
  131.05345 6.0 6
  131.06873 99.0 99
  132.04344 736.0 735
  132.08026 1000.0 999
  133.04788 96.0 96
  133.06337 6.0 6
  133.07985 57.0 57
  133.08746 48.0 48
  134.04689 6.0 6
  134.0979 8.0 8
  137.04738 8.0 8
  139.03163 12.0 12
  139.03993 24.0 24
  139.05226 8.0 8
  140.04602 83.0 83
  140.05304 55.0 55
  141.0589 27.0 27
  142.06512 891.0 890
  142.13565 5.0 5
  143.05135 12.0 12
  143.07021 143.0 143
  144.02821 9.0 9
  144.04375 77.0 77
  144.07819 57.0 57
  144.0843 19.0 19
  145.03384 6.0 6
  145.05164 33.0 33
  145.07655 6.0 6
  146.05067 7.0 7
  152.04857 6.0 6
  153.0719 5.0 5
  154.06398 24.0 24
  156.05034 8.0 8
  157.07632 8.0 8
  158.04413 9.0 9
  158.06056 112.0 112
  158.09758 6.0 6
  159.05157 16.0 16
  159.06097 23.0 23
  159.06805 23.0 23
  159.07413 14.0 14
  159.08975 31.0 31
  159.09604 26.0 26
  160.05161 6.0 6
  160.07501 720.0 719
  161.07863 120.0 120
  162.07547 11.0 11
  162.09364 6.0 6
  166.0619 32.0 32
  167.04245 8.0 8
  167.05403 6.0 6
  167.06226 29.0 29
  168.06429 10.0 10
  168.07857 7.0 7
  169.07542 38.0 38
  169.08452 11.0 11
  170.06082 18.0 18
  172.07286 10.0 10
  172.08878 10.0 10
  173.06799 10.0 10
  173.10286 13.0 13
  173.11485 12.0 12
  178.0611 8.0 8
  178.08456 14.0 14
  178.09528 7.0 7
  180.0611 8.0 8
  180.06822 7.0 7
  181.08012 13.0 13
  182.0594 13.0 13
  183.06888 10.0 10
  184.0658 7.0 7
  184.07495 18.0 18
  185.07088 36.0 36
  186.07895 30.0 30
  187.08623 150.0 150
  188.03873 7.0 7
  188.07954 6.0 6
  188.09232 9.0 9
  191.06906 10.0 10
  192.06003 6.0 6
  192.08049 5.0 5
  193.07718 7.0 7
  195.08444 12.0 12
  195.1003 7.0 7
  197.07182 15.0 15
  199.08862 31.0 31
  201.09605 20.0 20
  201.10754 19.0 19
  202.1017 15.0 15
  204.07881 7.0 7
  205.06825 7.0 7
  205.07703 5.0 5
  206.09097 10.0 10
  207.08072 8.0 8
  208.06549 7.0 7
  208.07617 14.0 14
  209.06914 9.0 9
  209.08598 6.0 6
  210.07559 12.0 12
  210.09534 5.0 5
  219.08778 12.0 12
  223.09457 9.0 9
  237.09891 15.0 15
  252.08987 7.0 7
  279.07553 19.0 19
  280.06821 6.0 6
  280.08099 7.0 7
  281.09036 10.0 10
  282.09598 5.0 5
//