ACCESSION: MSBNK-Washington_State_Univ-BML00955
RECORD_TITLE: Animicin A; 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 1.579

CH$NAME: Animicin A
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₈H₄₀N₂O₉
CH$EXACT_MASS: 548.273381
CH$SMILES: CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C
CH$IUPAC: InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)
CH$LINK: CAS 642-15-9
CH$LINK: CHEMSPIDER 12032
CH$LINK: PUBCHEM CID:12550
CH$LINK: INCHIKEY UIFFUZWRFRDZJC-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 11.631
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 191
MS$FOCUSED_ION: PRECURSOR_M/Z 547.2661
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-0910000000-d6726290db1dac9551f1
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
  100.0403 184 13
  101.0601 5435 372
  101.0882 174 12
  101.1049 79 5
  101.1178 64 4
  101.1293 22 2
  101.1535 87 6
  101.2229 20 1
  104.1989 22 2
  107.034 35 2
  107.0449 30 2
  108.0444 1709 117
  108.075 62 4
  108.0923 40 3
  108.1422 26 2
  108.6811 24 2
  112.0038 22 2
  117.0455 926 63
  118.0319 39 3
  118.7094 27 2
  126.0184 27 2
  129.0466 32 2
  129.0932 23 2
  130.0657 60 4
  133.0401 2030 139
  133.0735 69 5
  133.1018 26 2
  133.1492 30 2
  134.0224 21 1
  134.7712 39 3
  135.0346 69 5
  136.0387 426 29
  137.9184 25 2
  145.0771 198 14
  145.1025 24 2
  146.0622 50 3
  151.0565 56 4
  155.0582 80 5
  158.0497 62 4
  158.0604 26 2
  161.0346 4555 312
  161.0717 186 13
  161.0926 34 2
  161.122 42 3
  161.1525 61 4
  161.2114 35 2
  161.3628 23 2
  161.3961 23 2
  162.0363 20 1
  162.0492 60 4
  163.0266 45 3
  163.0619 127 9
  164.0706 114 8
  171.0562 60 4
  172.0588 25 2
  173.0718 1427 98
  173.1135 68 5
  173.1924 26 2
  175.0097 21 1
  175.0293 74 5
  175.0493 40 3
  180.0274 94 6
  186.5974 20 1
  189.0649 110 8
  190.0354 79 5
  190.0728 602 41
  190.1137 22 2
  191.0816 14606 999
  191.1132 51 3
  191.1244 436 30
  191.1466 165 11
  191.178 23 2
  191.2096 186 13
  191.2476 39 3
  191.275 33 2
  191.2961 58 4
  191.35 77 5
  191.3909 59 4
  191.4241 26 2
  191.4506 30 2
  191.4711 36 2
  191.5255 43 3
  191.5654 66 5
  191.5893 23 2
  191.6078 36 2
  191.6497 26 2
  191.7117 38 3
  191.7671 45 3
  191.7959 31 2
  191.8454 27 2
  191.9458 39 3
  191.9762 21 1
  192.01 26 2
  192.083 84 6
  192.15 27 2
  192.2219 28 2
  192.315 24 2
  192.4301 29 2
  192.467 28 2
  201.0685 72 5
  203.0486 56 4
  208.1318 22 2
  216.0585 31 2
  216.9993 33 2
  217.062 459 31
  218.031 75 5
  218.0676 209 14
  218.0914 27 2
  219.0764 2352 161
  219.1154 112 8
  219.1421 60 4
  219.2144 23 2
  219.2366 25 2
  234.0649 160 11
  235.0706 30 2
  244.0502 66 5
  245.0563 459 31
  245.096 32 2
  262.0552 123 8
  262.0757 27 2
  263.0661 126 9
  283.1853 23 2
  311.1999 22 2
  329.2235 126 9
  357.2171 25 2
  373.2118 59 4
  397.2386 22 2
  401.2113 183 13
  401.2643 21 1
  407.549 21 1
  408.1575 28 2
//