ACCESSION: MSBNK-Washington_State_Univ-BML00943
RECORD_TITLE: Animicin A; LC-ESI-QTOF; MS2; CE 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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$FOCUSED_ION: BASE_PEAK 547
MS$FOCUSED_ION: PRECURSOR_M/Z 547.2661
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0190170000-ff0b7e58de9f056db0c0
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  101.0603 2507 125
  101.0878 113 6
  101.1049 33 2
  101.1531 33 2
  108.0454 100 5
  117.0469 43 2
  126.6225 21 1
  133.0408 121 6
  145.0784 28 1
  161.0346 414 21
  161.0647 36 2
  173.0103 28 1
  173.0719 125 6
  175.0249 23 1
  190.0766 22 1
  191.0807 961 48
  191.1214 46 2
  199.1399 23 1
  201.0619 48 2
  217.0637 200 10
  219.0767 2671 134
  219.1207 117 6
  219.1502 28 1
  219.1774 26 1
  219.2176 36 2
  244.9999 24 1
  245.0553 12165 608
  245.0997 431 22
  245.127 239 12
  245.1432 33 2
  245.1625 79 4
  245.2013 151 8
  245.2231 21 1
  245.2391 44 2
  245.2571 32 2
  245.2848 20 1
  245.3019 53 3
  245.3475 27 1
  245.3969 30 2
  245.4335 24 1
  245.4518 30 2
  245.4832 27 1
  245.5001 27 1
  245.5289 55 3
  245.5756 53 3
  245.594 21 1
  245.69 30 2
  245.7503 31 2
  245.7979 23 1
  245.8482 33 2
  245.887 36 2
  245.9159 37 2
  245.9753 23 1
  246.0097 26 1
  246.0607 37 2
  246.2241 21 1
  246.2904 23 1
  262.0655 29 1
  263.0659 5659 283
  263.1175 261 13
  263.1762 56 3
  263.215 71 4
  263.2971 21 1
  263.3412 32 2
  263.4043 31 2
  263.4648 30 2
  263.583 22 1
  263.597 27 1
  263.6276 24 1
  263.6682 29 1
  263.8402 20 1
  263.9802 24 1
  264.2361 23 1
  299.0041 33 2
  301.2005 265 13
  301.2261 29 1
  318.3523 40 2
  321.3649 25 1
  329.2242 34 2
  373.2104 43 2
  373.2307 22 1
  383.0116 66 3
  401.2062 2383 119
  401.2657 89 4
  401.3103 48 2
  401.3824 28 1
  401.4429 21 1
  401.7669 21 1
  402.001 25 1
  402.2178 29 1
  402.6338 21 1
  445.1968 927 46
  445.2535 79 4
  445.3044 30 2
  445.5949 23 1
  465.0163 49 2
  522.48 32 2
  543.5243 22 1
  547.2642 19976 999
//