ACCESSION: MSBNK-Washington_State_Univ-BML00687
RECORD_TITLE: Picrotin; 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 0.502

CH$NAME: Picrotin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₁₈O₇
CH$EXACT_MASS: 310.105253
CH$SMILES: CC12C3C4C(C(C1(CC5C2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O
CH$IUPAC: InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3
CH$LINK: CAS 21416-53-5
CH$LINK: CHEMSPIDER 4650
CH$LINK: PUBCHEM CID:4815
CH$LINK: INCHIKEY RYEFFICCPKWYML-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 3.702
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 109
MS$FOCUSED_ION: PRECURSOR_M/Z 309.0980
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-0900000000-d10ddf658b68c09028c7
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  105.0398 37 8
  105.0665 28 6
  105.278 27 6
  107.0492 444 99
  107.9627 34 8
  108.021 279 62
  109.0294 4489 999
  109.0657 222 49
  109.0945 24 5
  109.127 46 10
  109.2231 29 6
  109.4311 27 6
  109.4566 35 8
  109.7728 25 6
  110.0353 28 6
  110.712 23 5
  111.0454 1678 373
  111.0801 81 18
  111.0987 24 5
  111.1455 28 6
  111.6279 23 5
  112.7607 24 5
  115.0555 41 9
  117.0647 94 21
  117.0737 28 6
  119.0533 41 9
  119.0839 46 10
  120.0576 40 9
  120.3424 68 15
  121.0265 33 7
  121.0637 63 14
  122.0359 37 8
  123.0453 324 72
  125.058 38 8
  127.0353 51 11
  130.0412 80 18
  133.065 61 14
  134.0309 60 13
  134.074 27 6
  135.0421 71 16
  135.0813 83 18
  136.0568 23 5
  137.0236 1153 257
  137.0533 32 7
  137.0629 96 21
  140.2391 27 6
  143.0431 78 17
  143.0509 293 65
  143.6144 23 5
  145.0636 65 14
  146.035 78 17
  146.0683 24 5
  147.0445 78 17
  147.0828 25 6
  148.0513 168 37
  151.0394 50 11
  151.0722 80 18
  156.0243 39 9
  160.0425 35 8
  161.0562 152 34
  162.0677 61 14
  163.0667 72 16
  171.0437 26 6
  175.1145 41 9
  177.0897 31 7
  188.0529 134 30
  191.0395 47 10
  192.0423 35 8
  201.4456 36 8
  207.0686 42 9
  242.8657 49 11
  250.4408 35 8
  276.4801 27 6
  279.4348 39 9
  297.2424 23 5
  299.5014 32 7
//