ACCESSION: MSBNK-Keio_Univ-KO002320
RECORD_TITLE: Allocryptopine; LC-ESI-QQ; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A137

CH$NAME: Allocryptopine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₃NO₅
CH$EXACT_MASS: 369.15762
CH$SMILES: COc(c4)c(OC)c(C3)c(c4)CC(=O)c(c1)c(CCN(C)3)cc(O2)c(OC2)1
CH$IUPAC: InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3
CH$LINK: CAS 24240-04-8 485-91-6
CH$LINK: CHEBI 17390
CH$LINK: KEGG C02134
CH$LINK: PUBCHEM SID:5213
CH$LINK: INCHIKEY HYBRYAPKQCZIAE-UHFFFAOYSA-N

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 370
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00dr-0529000000-a8d85737e6561b6d0642
PK$NUM_PEAK: 133
PK$PEAK: m/z int. rel.int.
  44.000 79208.0 1
  49.800 39604.0 1
  63.300 24752.5 1
  68.300 128713.0 2
  74.000 34653.5 1
  75.700 39604.0 1
  80.800 34653.5 1
  81.900 64356.5 1
  83.300 94059.5 1
  89.300 14851.5 1
  97.500 29703.0 1
  100.300 881189.0 13
  105.200 341584.5 5
  117.400 14851.5 1
  118.800 113861.5 2
  121.000 153465.5 2
  122.200 158416.0 2
  131.800 34653.5 1
  133.100 717822.5 10
  135.000 618812.5 9
  136.000 123762.5 2
  136.200 59406.0 1
  138.000 64356.5 1
  139.900 19802.0 1
  143.000 44554.5 1
  146.300 24752.5 1
  149.300 2158418.0 31
  150.100 222772.5 3
  151.100 1089110.0 16
  152.900 514852.0 7
  154.600 24752.5 1
  159.200 103960.5 2
  160.400 74257.5 1
  161.000 222772.5 3
  162.400 202970.5 3
  163.000 84158.5 1
  163.400 84158.5 1
  165.200 3014854.5 44
  166.200 584159.0 8
  173.400 39604.0 1
  174.300 39604.0 1
  175.100 168317.0 2
  176.300 277228.0 4
  177.200 405941.0 6
  178.200 1029704.0 15
  179.200 321782.5 5
  181.200 6168323.0 89
  185.500 24752.5 1
  187.200 272277.5 4
  188.200 27198047.0 394
  189.300 8400998.5 122
  190.200 2896042.5 42
  191.400 1727724.5 25
  192.300 1282179.5 19
  193.500 579208.5 8
  194.800 29703.0 1
  200.300 69307.0 1
  202.200 74257.5 1
  204.500 1242575.5 18
  206.200 9430702.5 137
  209.000 44554.5 1
  210.200 34653.5 1
  215.400 34653.5 1
  217.200 34653.5 1
  219.400 29703.0 1
  222.500 252475.5 4
  231.000 14851.5 1
  232.200 237624.0 3
  233.300 19802.0 1
  237.400 34653.5 1
  238.000 133663.5 2
  241.200 678218.5 10
  242.300 89109.0 1
  247.100 39604.0 1
  250.400 138614.0 2
  250.600 64356.5 1
  251.600 39604.0 1
  252.500 74257.5 1
  253.200 123762.5 2
  254.200 123762.5 2
  255.000 39604.0 1
  260.200 331683.5 5
  261.400 94059.5 1
  261.600 24752.5 1
  263.300 237624.0 3
  266.000 64356.5 1
  268.100 44554.5 1
  269.600 742575.0 11
  274.400 64356.5 1
  275.400 74257.5 1
  276.500 188119.0 3
  276.900 79208.0 1
  278.600 242574.5 4
  279.400 178218.0 3
  280.600 133663.5 2
  281.300 896040.5 13
  283.500 549505.5 8
  285.400 118812.0 2
  289.500 163366.5 2
  290.300 5806936.5 84
  291.400 990100.0 14
  292.300 297030.0 4
  293.300 168317.0 2
  294.400 564357.0 8
  295.500 94059.5 1
  296.100 54455.5 1
  297.500 123762.5 2
  299.500 415842.0 6
  304.700 34653.5 1
  305.400 54455.5 1
  306.600 1297031.0 19
  307.600 272277.5 4
  308.300 361386.5 5
  309.700 1029704.0 15
  311.400 1049506.0 15
  318.300 64356.5 1
  320.500 237624.0 3
  321.400 2158418.0 31
  322.500 920793.0 13
  323.500 574258.0 8
  324.700 64356.5 1
  327.300 450495.5 7
  334.300 19802.0 1
  335.300 49505.0 1
  336.500 762377.0 11
  337.400 1722774.0 25
  339.200 1668318.5 24
  340.700 297030.0 4
  341.500 74257.5 1
  350.200 663367.0 10
  352.600 12876250.5 186
  355.400 54455.5 1
  370.500 69009970.0 999
//