ACCESSION: MSBNK-Washington_State_Univ-BML00949
RECORD_TITLE: Animicin A; 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 1.579

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 11.631
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 245
MS$FOCUSED_ION: PRECURSOR_M/Z 547.2661
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0hft-0490100000-4cde8358e767e7048adc
PK$NUM_PEAK: 142
PK$PEAK: m/z int. rel.int.
  100.0413 37 4
  101.0605 4868 481
  101.0915 141 14
  101.096 35 3
  101.1054 36 4
  101.1257 56 6
  101.1548 66 7
  108.0451 179 18
  117.047 108 11
  127.0225 24 2
  129.0922 69 7
  133.0404 334 33
  136.0396 55 5
  155.0663 24 2
  158.0509 30 3
  161.0344 2132 211
  161.072 108 11
  161.1537 31 3
  162.0423 20 2
  164.0712 38 4
  173.0704 469 46
  173.1057 21 2
  190.0703 29 3
  190.0814 32 3
  191.0818 3800 376
  191.1201 108 11
  191.1356 83 8
  191.1608 28 3
  191.1838 25 2
  191.2096 41 4
  191.3904 21 2
  191.5642 20 2
  191.6237 29 3
  199.1328 23 2
  201.0715 85 8
  203.0522 22 2
  211.1021 21 2
  217.0594 394 39
  218.0039 24 2
  218.0284 37 4
  218.0706 73 7
  218.9912 22 2
  219.0057 26 3
  219.0766 7373 729
  219.1239 318 31
  219.1598 29 3
  219.1811 34 3
  219.2124 85 8
  219.2554 28 3
  219.2929 37 4
  219.3384 30 3
  219.365 28 3
  219.4109 25 2
  219.4532 43 4
  219.5809 30 3
  219.612 26 3
  219.6682 25 2
  219.7264 21 2
  219.8008 23 2
  219.9705 25 2
  220.0084 21 2
  220.0813 33 3
  234.0671 35 3
  234.4751 26 3
  235.0719 20 2
  244.0456 25 2
  244.9971 22 2
  245.0556 10100 999
  245.1046 218 22
  245.1292 144 14
  245.1647 82 8
  245.1996 117 12
  245.2436 49 5
  245.2924 26 3
  245.3305 48 5
  245.3565 45 4
  245.425 25 2
  245.457 27 3
  245.5263 30 3
  245.5673 43 4
  245.6214 28 3
  245.6547 33 3
  245.6792 41 4
  245.7255 42 4
  245.7551 35 3
  245.7988 23 2
  245.8921 23 2
  245.9217 28 3
  245.9405 26 3
  246.0639 50 5
  246.1293 22 2
  246.1971 21 2
  246.2323 21 2
  262.0576 162 16
  262.0752 22 2
  262.1065 24 2
  263.0662 6695 662
  263.1117 292 29
  263.1441 85 8
  263.1804 50 5
  263.2151 84 8
  263.2745 31 3
  263.3303 23 2
  263.358 27 3
  263.3897 24 2
  263.4099 23 2
  263.4453 25 2
  263.5164 30 3
  263.557 25 2
  263.7524 24 2
  263.8131 20 2
  263.8679 39 4
  264.2842 21 2
  301.0088 22 2
  301.1936 32 3
  329.2307 66 7
  341.9004 25 2
  357.216 60 6
  373.1634 35 3
  373.2065 199 20
  394.1803 34 3
  401.2072 4467 442
  401.2699 174 17
  401.3042 109 11
  401.3386 35 3
  401.3936 60 6
  401.4332 41 4
  401.4664 21 2
  401.492 35 3
  401.5214 30 3
  401.5458 21 2
  401.5984 21 2
  401.6921 28 3
  401.7777 42 4
  402.0027 24 2
  402.1588 41 4
  402.2082 25 2
  402.3577 22 2
  445.201 265 26
  445.2622 33 3
  478.4931 30 3
  547.2657 467 46
//