ACCESSION: MSBNK-Washington_State_Univ-BML00154
RECORD_TITLE: Glabranine; 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 1.372

CH$NAME: Glabranine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₂₀O₄
CH$EXACT_MASS: 324.136159
CH$SMILES: CC(=CCC1=C(C=C(C2=C1OC(CC2=O)C3=CC=CC=C3)O)O)C
CH$IUPAC: InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3
CH$LINK: CAS 41983-91-9
CH$LINK: CHEMSPIDER 2397096
CH$LINK: PUBCHEM CID:3144815
CH$LINK: INCHIKEY DAWSYIQAGQMLFS-UHFFFAOYSA-N

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 10.124
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 136
MS$FOCUSED_ION: PRECURSOR_M/Z 323.1289
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-06z0-0910000000-d862f109a65fb14ef290
PK$NUM_PEAK: 225
PK$PEAK: m/z int. rel.int.
  101.0389 245 79
  103.0556 290 93
  104.0247 145 47
  105.0314 37 12
  105.0376 24 8
  105.0702 447 144
  105.0986 21 7
  106.0438 76 24
  107.0109 54 17
  107.0513 495 159
  107.0865 286 92
  107.0994 21 7
  108.0221 970 312
  109.0293 197 63
  109.0652 1808 582
  109.0966 47 15
  109.1055 26 8
  115.0537 113 36
  117.0342 225 72
  117.0707 116 37
  118.0418 110 35
  119.0132 36 12
  119.0522 21 7
  119.0829 101 32
  120.0217 872 280
  120.0522 44 14
  121.028 217 70
  121.036 24 8
  121.066 43 14
  122.0004 84 27
  122.0067 45 14
  122.0364 51 16
  123.0764 26 8
  124.0155 25 8
  125.0356 23 7
  127.0569 112 36
  129.0373 24 8
  129.0708 347 112
  130.0431 162 52
  131.0144 48 15
  131.0499 259 83
  131.0865 447 144
  132.0209 162 52
  132.0566 39 13
  133.0302 477 153
  133.0654 2749 884
  133.0942 31 10
  133.103 129 41
  133.1718 44 14
  134.0385 33 11
  135.0092 108 35
  135.0376 35 11
  135.0468 30 10
  136.0162 3106 999
  136.0488 98 32
  136.125 42 14
  136.9911 37 12
  137.0243 203 65
  139.0578 96 31
  141.0696 192 62
  143.046 77 25
  143.0532 54 17
  144.0563 56 18
  145.0275 105 34
  145.0634 718 231
  145.0969 26 8
  146.0368 22 7
  146.0768 35 11
  147.0069 38 12
  147.0466 74 24
  147.0813 216 69
  148.0159 846 272
  148.0495 36 12
  148.0612 39 13
  149.0252 322 104
  149.0597 307 99
  149.0726 44 14
  149.0956 56 18
  149.1476 24 8
  150.0333 32 10
  151.075 1113 358
  151.1131 35 11
  153.0732 42 14
  153.675 20 6
  155.0484 79 25
  155.0862 43 14
  156.0543 66 21
  156.0599 99 32
  157.0621 111 36
  159.0471 71 23
  159.0799 37 12
  160.052 57 18
  161.0245 958 308
  161.0621 137 44
  161.1037 27 9
  163.0027 329 106
  163.0397 38 12
  163.0694 59 19
  163.077 55 18
  164.0098 859 276
  165.0624 33 11
  165.0724 58 19
  167.0446 63 20
  168.0608 55 18
  169.0663 285 92
  169.0997 20 6
  171.044 1898 610
  171.0768 64 21
  171.0872 41 13
  171.1002 38 12
  171.1212 32 10
  172.0531 202 65
  173.0192 23 7
  173.0607 248 80
  174.0308 50 16
  175.0034 146 47
  175.0393 152 49
  175.076 499 160
  176.0112 1543 496
  176.0471 343 110
  176.0812 95 31
  176.1348 28 9
  177.018 222 71
  177.0348 35 11
  177.0587 30 10
  178.0769 27 9
  179.0843 90 29
  180.055 32 10
  181.0638 67 22
  182.0671 21 7
  183.0468 31 10
  183.0572 26 8
  183.079 68 22
  184.0552 96 31
  185.0517 33 11
  186.0629 55 18
  187.0773 41 13
  188.0121 54 17
  189.0174 449 144
  189.053 164 53
  191.034 62 20
  191.0712 249 80
  193.0627 44 14
  193.0814 59 19
  193.105 45 14
  195.0813 33 11
  195.1091 32 10
  195.1217 64 21
  196.0544 20 6
  197.0599 97 31
  197.0953 74 24
  198.0652 183 59
  201.0156 70 23
  201.0954 70 23
  202.0861 24 8
  203.0328 97 31
  203.0734 116 37
  204.0856 45 14
  206.0737 22 7
  207.073 44 14
  207.0977 28 9
  208.0875 25 8
  209.0611 182 59
  209.1007 26 8
  209.1307 38 12
  210.0678 319 103
  211.0736 67 22
  212.0904 29 9
  213.0515 26 8
  213.1386 28 9
  217.0526 87 28
  219.0646 479 154
  220.0905 32 10
  221.0568 46 15
  221.1 49 16
  222.0707 36 12
  223.0734 99 32
  223.0925 78 25
  224.0825 97 31
  225.0578 158 51
  226.0606 176 57
  231.0601 27 9
  232.0822 31 10
  234.0651 35 11
  235.0738 121 39
  235.1044 71 23
  235.1518 26 8
  236.0765 41 13
  237.0514 93 30
  237.0895 24 8
  237.129 255 82
  238.0653 94 30
  238.0905 34 11
  239.0704 88 28
  239.1076 73 23
  240.0762 36 12
  245.0792 89 29
  245.1027 29 9
  246.1073 40 13
  251.0655 75 24
  251.1007 25 8
  251.1542 30 10
  252.0759 69 22
  252.1167 39 13
  253.0459 134 43
  253.1239 310 100
  254.0512 33 11
  255.14 20 6
  263.1093 71 23
  264.1146 31 10
  265.0547 86 28
  265.0878 48 15
  267.0386 21 7
  267.0677 164 53
  268.0726 21 7
  275.1016 27 9
  277.1225 56 18
  279.0655 450 145
  279.1247 59 19
  279.1414 31 10
  281.1229 202 65
  293.2834 25 8
  295.1323 124 40
  307.0995 51 16
  323.1292 200 64
//