ACCESSION: MSBNK-Keio_Univ-KO002322
RECORD_TITLE: Allocryptopine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-000i-0951000000-8c054c3f03b29089ac6d
PK$NUM_PEAK: 170
PK$PEAK: m/z int. rel.int.
  44.000 702971.0 62
  58.200 128713.0 11
  62.800 24752.5 2
  68.700 24752.5 2
  74.900 34653.5 3
  76.200 29703.0 3
  76.800 39604.0 4
  78.900 49505.0 4
  83.300 163366.5 14
  91.200 554456.0 49
  93.100 74257.5 7
  95.800 14851.5 1
  100.200 89109.0 8
  100.500 54455.5 5
  101.800 44554.5 4
  103.000 133663.5 12
  103.500 19802.0 2
  105.100 351485.5 31
  107.200 153465.5 14
  108.200 99010.0 9
  110.200 44554.5 4
  115.300 34653.5 3
  117.300 64356.5 6
  119.100 495050.0 44
  120.200 202970.5 18
  121.300 331683.5 29
  122.300 232673.5 21
  123.100 178218.0 16
  124.100 14851.5 1
  130.000 99010.0 9
  131.200 430693.5 38
  132.200 148515.0 13
  135.100 856436.5 76
  135.900 638614.5 56
  137.400 267327.0 24
  138.200 653466.0 58
  143.000 99010.0 9
  145.000 59406.0 5
  147.100 198020.0 18
  148.300 381188.5 34
  149.400 2425745.0 214
  150.200 673268.0 60
  151.300 1400991.5 124
  153.300 970298.0 86
  156.400 24752.5 2
  158.400 54455.5 5
  159.200 742575.0 66
  160.100 386139.0 34
  161.100 475248.0 42
  162.100 321782.5 28
  163.200 965347.5 85
  164.100 69307.0 6
  165.500 2074259.5 183
  166.400 1599011.5 141
  173.400 128713.0 11
  174.100 247525.0 22
  175.400 237624.0 21
  176.100 326733.0 29
  177.500 227723.0 20
  178.300 222772.5 20
  179.300 361386.5 32
  181.100 470297.5 42
  185.200 54455.5 5
  186.500 44554.5 4
  187.400 173267.5 15
  188.300 11301991.5 999
  189.200 6113867.5 540
  190.400 905941.5 80
  191.500 445545.0 39
  192.200 173267.5 15
  193.000 59406.0 5
  194.400 29703.0 3
  195.100 64356.5 6
  201.200 39604.0 4
  202.100 79208.0 7
  202.900 39604.0 4
  204.500 311881.5 28
  205.200 163366.5 14
  206.200 2361388.5 209
  207.200 143564.5 13
  207.900 34653.5 3
  209.100 173267.5 15
  210.100 267327.0 24
  217.300 108911.0 10
  218.300 49505.0 4
  219.300 232673.5 21
  220.200 173267.5 15
  221.500 103960.5 9
  222.500 227723.0 20
  224.000 54455.5 5
  225.300 89109.0 8
  226.300 460396.5 41
  230.300 49505.0 4
  232.400 866337.5 77
  233.100 227723.0 20
  234.400 118812.0 11
  235.200 272277.5 24
  237.100 99010.0 9
  238.200 386139.0 34
  239.300 69307.0 6
  239.900 24752.5 2
  241.400 202970.5 18
  245.500 94059.5 8
  246.400 356436.0 32
  247.600 396040.0 35
  248.300 440594.5 39
  249.400 232673.5 21
  250.400 435644.0 39
  251.400 376238.0 33
  252.500 668317.5 59
  253.400 435644.0 39
  254.300 173267.5 15
  259.200 653466.0 58
  260.200 930694.0 82
  261.200 217822.0 19
  262.200 153465.5 14
  263.300 737624.5 65
  264.400 183168.5 16
  265.100 242574.5 21
  266.500 242574.5 21
  268.400 272277.5 24
  269.400 59406.0 5
  273.300 14851.5 1
  274.500 257426.0 23
  275.600 2539606.5 224
  276.200 217822.0 19
  277.300 257426.0 23
  278.600 603961.0 53
  279.500 356436.0 32
  280.200 232673.5 21
  281.200 202970.5 18
  281.600 113861.5 10
  283.200 118812.0 11
  288.200 44554.5 4
  289.300 361386.5 32
  290.500 2653468.0 235
  291.200 787129.5 70
  292.300 386139.0 34
  293.600 331683.5 29
  294.400 183168.5 16
  295.500 54455.5 5
  296.100 99010.0 9
  297.400 34653.5 3
  302.400 34653.5 3
  303.500 79208.0 7
  304.300 143564.5 13
  305.700 133663.5 12
  306.700 702971.0 62
  307.300 247525.0 22
  308.300 331683.5 29
  309.100 94059.5 8
  312.400 24752.5 2
  316.600 143564.5 13
  318.600 217822.0 19
  319.400 19802.0 2
  320.300 1019803.0 90
  321.600 217822.0 19
  322.200 509901.5 45
  323.600 19802.0 2
  327.600 34653.5 3
  334.500 247525.0 22
  334.800 24752.5 2
  335.700 84158.5 7
  336.600 1643566.0 145
  337.500 113861.5 10
  339.500 39604.0 4
  340.500 34653.5 3
  350.400 84158.5 7
  352.600 64356.5 6
  370.000 49505.0 4
//