ACCESSION: MSBNK-BS-BS001137
RECORD_TITLE: 3-Glu-(1-2)Ara-28-Glu Hederagenin (NMR); LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.12.12)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3-Glu-(1-2)Ara-28-Glu Hederagenin (NMR)
CH$NAME: 3-Glu(1-2)Ara-28-Glu Hederagenin (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₄₈H₇₈O₁₇
CH$EXACT_MASS: 926.5239
CH$SMILES: C1[C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)=O)[H])C)C)C)(C)CO)O[C@@H]7OC[C@@H]([C@@H]([C@H]7C[C@@H]8O[C@@H]([C@H]([C@@H]([C@H]8O)O)O)CO)O)O
CH$IUPAC: InChI=1S/C48H78O17/c1-43(2)13-15-48(42(60)65-41-39(59)38(58)36(56)29(20-50)63-41)16-14-46(5)24(25(48)18-43)7-8-31-44(3)11-10-32(45(4,22-51)30(44)9-12-47(31,46)6)64-40-23(33(53)26(52)21-61-40)17-27-34(54)37(57)35(55)28(19-49)62-27/h7,23,25-41,49-59H,8-22H2,1-6H3/t23-,25+,26+,27+,28-,29-,30?,31?,32+,33-,34+,35-,36-,37-,38+,39-,40+,41+,44+,45+,46-,47-,48+/m1/s1
CH$LINK: INCHIKEY MFUIQYJWLPDASM-JVXCVNMSSA-N
CH$LINK: PUBCHEM CID:134749305

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.014
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1500
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 875.4 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-00fr-1000100009-585ee88d1534ffb88d84
PK$NUM_PEAK: 159
PK$PEAK: m/z int. rel.int.
  557.0043 4 4
  557.2595 12 12
  557.7607 7 7
  765.4437 117 117
  765.7336 1 1
  766.3743 1 1
  766.4462 51 51
  767.4462 15 15
  795.4512 11 11
  845.9567 1 1
  846.4696 32 32
  846.9730 29 29
  847.3558 1 1
  847.4719 16 16
  847.5829 1 1
  847.9725 7 7
  927.2174 1 1
  927.4146 2 2
  927.4980 482 482
  927.6658 1 1
  927.7138 1 1
  927.8585 1 1
  927.9997 322 322
  928.1345 1 1
  928.1995 1 1
  928.3494 1 1
  928.4077 1 1
  928.5009 316 316
  928.6033 1 1
  928.6946 1 1
  929.0016 79 79
  929.3636 1 1
  929.5021 67 67
  930.0039 9 9
  930.5032 12 12
  939.4795 8 8
  939.6775 1 1
  939.9779 8 8
  940.4784 5 5
  940.9826 2 2
  950.5001 109 109
  950.8339 1 1
  951.0007 104 104
  951.4612 5 5
  951.5025 70 70
  952.0046 31 31
  952.4272 1 1
  952.4585 8 8
  952.5030 10 10
  952.9985 3 3
  962.9924 4 4
  963.4742 23 23
  963.9911 1 1
  964.4019 1 1
  964.4767 12 12
  964.5541 1 1
  964.9906 1 1
  973.0115 5 5
  973.2333 1 1
  973.3088 1 1
  973.3815 3 3
  973.5020 999 999
  973.7678 1 1
  973.9818 1 1
  974.0126 1 1
  974.3453 1 1
  974.5047 578 578
  974.7073 1 1
  975.1729 1 1
  975.5076 194 194
  975.6606 1 1
  975.8196 1 1
  976.4249 1 1
  976.5098 51 51
  976.9423 3 3
  976.9797 1 1
  984.3342 1 1
  984.4908 20 20
  984.9976 19 19
  985.4969 20 20
  985.9999 15 15
  986.4688 17 17
  986.5060 3 3
  986.9628 16 16
  987.4665 1 1
  992.4561 1 1
  992.4850 12 12
  992.9893 11 11
  1021.5134 11 11
  1022.0126 11 11
  1022.5156 6 6
  1023.0179 4 4
  1041.4878 96 96
  1041.9879 1 1
  1042.4067 1 1
  1042.4908 55 55
  1042.9598 1 1
  1043.5035 117 117
  1043.6749 1 1
  1044.5099 62 62
  1044.6678 1 1
  1045.3444 1 1
  1045.4305 102 102
  1045.5062 8 8
  1046.3555 1 1
  1046.4331 64 64
  1046.5317 1 1
  1047.4332 26 26
  1048.4423 1 1
  1109.4747 14 14
  1110.4791 10 10
  1111.4856 13 13
  1112.4521 1 1
  1112.4893 7 7
  1113.4139 3 3
  1391.7502 53 53
  1391.9209 1 1
  1392.1331 1 1
  1392.2507 80 80
  1392.7504 62 62
  1393.2527 44 44
  1393.7538 22 22
  1394.2454 8 8
  1414.2418 1 1
  1414.7524 40 40
  1415.2526 64 64
  1415.7548 55 55
  1415.9370 1 1
  1416.2499 33 33
  1416.5911 1 1
  1416.7632 17 17
  1417.2491 6 6
  1437.7595 9 9
  1438.1997 1 1
  1438.2532 12 12
  1438.4697 1 1
  1438.6818 2 2
  1438.7633 11 11
  1439.2550 5 5
  1449.2488 16 16
  1449.7518 25 25
  1450.2427 26 26
  1450.7085 1 1
  1450.7452 22 22
  1451.2363 20 20
  1451.3688 1 1
  1451.6880 1 1
  1451.7313 12 12
  1451.8153 1 1
  1452.2256 9 9
  1472.2360 7 7
  1472.7561 11 11
  1472.8536 1 1
  1473.2595 16 16
  1473.7534 15 15
  1474.2083 2 2
  1474.2478 11 11
  1474.7325 9 9
  1475.2335 5 5
//