MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000169
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000169
RECORD_TITLE: KUWANON-G; FD-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: FUKUSHIMA K, INST. FOR CHEMOBIODYNAMICS, CHIBA UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: KUWANON-G
CH$NAME: ALVANIN-F
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C40H36O11
CH$EXACT_MASS: 692.22576
CH$SMILES: c(c6)(cc(c(c6)C(C(C1(c(c5)c(O)cc(O)c5)[H])([H])C(c(c32)c(cc(c2C(C(=C(c(c4)c(O)cc(O)c4)O3)CC=C(C)C)=O)O)O)C=C(C)C1)=O)O)O
CH$IUPAC: InChI=1S/C40H36O11/c1-18(2)4-8-26-38(50)36-33(48)17-32(47)35(40(36)51-39(26)25-11-7-22(43)16-31(25)46)28-13-19(3)12-27(23-9-5-20(41)14-29(23)44)34(28)37(49)24-10-6-21(42)15-30(24)45/h4-7,9-11,13-17,27-28,34,41-48H,8,12H2,1-3H3/t27-,28-,34-/m1/s1
CH$LINK: INCHIKEY
APPXYONGBIXGRO-QPFJYYDMSA-N
AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: FD-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0006-0000119300-e4cda98b87af8c669786
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
115 9.5 95
254 5.77 58
255 2.99 30
317 7.77 78
327 4.91 49
354 6.89 69
388 1.54 15
409 20.87 209
420 1.69 17
422 4.89 49
483 30.26 303
529 3.75 38
534 4.78 48
553 6 60
558 5.88 59
560 4.89 49
562 6.64 66
582 16.07 161
583 12.17 122
584 3.39 34
594 9 90
636 3.6 36
639 5.14 51
648 2.64 26
662 13.84 138
663 8.93 89
671 5.14 51
672 5.58 56
673 14.26 143
675 1.58 16
677 8.03 80
678 10.15 102
685 4.97 50
686 3.71 37
687 2.47 25
689 1.21 12
690 20.91 209
691 31.04 310
692 72.01 720
693 99.99 999
694 94.72 947
695 26.91 269
696 19.65 197
706 5.33 53
707 2.85 29
708 5.46 55
709 4.99 50
710 1 10
711 4.26 43
712 2.57 26
713 9.82 98
714 9.92 99
715 48.83 488
716 23.54 235
717 17.02 170
726 2.87 29
731 6.74 67
732 8.19 82
739 1.25 13
750 2.47 25
756 1.96 20
777 12.83 128
795 10.36 104
799 2.8 28
//
system version 2.2.6-SNAPSHOT