ACCESSION: MSBNK-Washington_State_Univ-BML00218
RECORD_TITLE: Amorphigenin; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 1.088

CH$NAME: Amorphigenin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₃H₂₂O₇
CH$EXACT_MASS: 410.136553
CH$SMILES: COC1=C(C=C2C(=C1)[C@H]3[C@@H](CO2)OC4=C(C3=O)C=CC5=C4C[C@@H](O5)C(=C)CO)OC
CH$IUPAC: InChI=1S/C23H22O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,20-21,24H,1,7,9-10H2,2-3H3/t16-,20-,21+/m1/s1
CH$LINK: CAS 4208-09-7
CH$LINK: CHEMSPIDER 3546693
CH$LINK: PUBCHEM CID:92207
CH$LINK: INCHIKEY ZJMLELXRQUXRIU-HBGVWJBISA-N
CH$LINK: COMPTOX DTXSID70962267

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.024
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 409
MS$FOCUSED_ION: PRECURSOR_M/Z 409.1293
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a6r-0319400000-0aaeb2a66ce311ba5dfd
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
  121.0343 54 7
  130.0408 75 9
  133.0293 120 15
  135.0094 59 7
  145.0668 159 20
  148.0165 88 11
  150.0264 66 8
  158.0395 128 16
  159.0399 115 14
  161.0237 2266 286
  161.0609 107 13
  161.0828 49 6
  162.0436 61 8
  163.0042 42 5
  163.0415 103 13
  163.0778 234 29
  171.0502 42 5
  172.0513 129 16
  173.0603 156 20
  174.0656 42 5
  175.0414 72 9
  176.0465 1035 130
  178.0224 46 6
  187.0425 41 5
  187.0763 71 9
  188.0469 218 27
  189.0197 63 8
  189.056 379 48
  190.063 383 48
  191.0721 573 72
  199.0393 66 8
  200.0511 170 21
  201.0549 76 10
  202.0276 52 7
  202.0483 47 6
  203.0351 105 13
  203.0673 43 5
  211.0429 53 7
  215.0686 43 5
  216.0407 200 25
  217.0494 1494 188
  217.0927 79 10
  218.0578 1071 135
  218.1018 60 8
  228.0404 73 9
  256.0687 68 9
  267.0663 75 9
  281.0721 41 5
  285.0805 80 10
  289.1056 44 6
  296.0697 60 8
  307.0956 96 12
  309.0728 54 7
  311.0594 435 55
  317.0758 44 6
  319.0638 185 23
  320.1221 54 7
  322.0481 204 26
  323.0561 205 26
  323.095 87 11
  324.0583 154 19
  325.0699 98 12
  326.0758 308 39
  333.0794 75 9
  334.0808 45 6
  335.0945 462 58
  336.053 41 5
  337.0712 1813 228
  337.1116 47 6
  337.1423 113 14
  338.403 48 6
  339.0809 77 10
  347.075 67 8
  347.1164 46 6
  348.1024 82 10
  349.0868 41 5
  350.1098 161 20
  351.0871 790 100
  351.1392 53 7
  352.097 125 16
  361.0722 436 55
  361.1087 74 9
  363.1024 80 10
  364.0981 154 19
  365.1035 298 38
  365.1383 95 12
  366.1095 394 50
  367.1255 168 21
  367.1459 61 8
  367.6556 68 9
  375.0823 48 6
  376.0929 551 69
  377.0975 81 10
  379.0818 3909 493
  379.1164 148 19
  379.1433 78 10
  379.1795 52 7
  379.2133 49 6
  379.259 50 6
  379.3396 42 5
  379.475 50 6
  380.1007 43 5
  381.135 617 78
  391.1165 524 66
  393.0954 282 36
  394.1059 3144 396
  394.1464 92 12
  394.1784 83 10
  394.2895 55 7
  394.3873 50 6
  409.1281 7929 999
//