ACCESSION: MSBNK-Washington_State_Univ-BML00231
RECORD_TITLE: Amorphigenin; LC-ESI-QTOF; MS2; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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$FOCUSED_ION: BASE_PEAK 161
MS$FOCUSED_ION: PRECURSOR_M/Z 409.1293
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-0911000000-19ccd8f7dfc804a12f68
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  105.035 109 10
  108.0216 148 14
  117.0323 119 11
  119.0479 69 6
  121.0298 104 10
  122.0366 94 9
  123.0077 110 10
  129.0698 126 12
  130.0433 246 23
  132.0221 113 10
  133.0284 936 86
  133.0629 78 7
  135.0093 56 5
  143.0472 140 13
  145.0318 79 7
  145.0658 314 29
  147.0452 167 15
  148.0165 70 6
  149.0233 154 14
  150.029 96 9
  155.0525 83 8
  157.063 65 6
  158.0348 349 32
  159.0454 490 45
  160.0163 76 7
  161.0233 10835 999
  161.055 474 44
  161.0846 167 15
  161.1407 118 11
  161.278 55 5
  162.0324 336 31
  163.0046 240 22
  163.0396 279 26
  163.0743 227 21
  171.0459 121 11
  172.0528 183 17
  173.025 60 6
  173.0603 708 65
  173.0857 55 5
  174.0321 161 15
  175.0381 362 33
  176.0115 93 9
  176.0465 477 44
  177.0195 339 31
  185.0264 56 5
  187.0018 264 24
  187.0379 218 20
  188.0139 62 6
  188.0484 79 7
  189.0196 201 19
  189.0549 336 31
  190.0636 135 12
  191.069 148 14
  199.0462 64 6
  201.0517 238 22
  201.0632 62 6
  213.0207 119 11
  215.0345 69 6
  217.0507 713 66
  217.0991 58 5
  219.0872 59 5
  235.0788 57 5
  236.0437 71 7
  238.0639 55 5
  251.0432 63 6
  255.0283 81 7
  261.0935 86 8
  265.0493 63 6
  266.0581 59 5
  271.0558 56 5
  275.0771 65 6
  279.1004 58 5
  281.0892 103 9
  289.0825 57 5
  292.039 81 7
  293.0391 88 8
  293.0744 56 5
  295.0842 94 9
  296.0434 65 6
  303.0502 87 8
  305.0809 78 7
  307.0569 106 10
  307.0929 146 13
  309.0336 73 7
  309.0814 124 11
  310.047 79 7
  315.0601 61 6
  317.08 148 14
  321.0361 172 16
  321.0723 88 8
  322.0472 264 24
  323.0901 223 21
  333.0812 80 7
  337.0759 190 18
  351.0884 235 22
  352.0951 65 6
  361.0758 280 26
  364.051 61 6
  377.1025 56 5
  379.0844 256 24
  393.0965 58 5
//