ACCESSION: MSBNK-Washington_State_Univ-BML00679
RECORD_TITLE: Picrotin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 3.702
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 137
MS$FOCUSED_ION: PRECURSOR_M/Z 309.0980
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-052r-0910000000-e7e7e4717902c32fa380
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  107.0516 219 63
  109.0291 1544 441
  109.0651 384 110
  109.1264 21 6
  110.0346 189 54
  111.0447 1487 425
  111.0805 59 17
  117.0685 60 17
  119.0847 42 12
  121.0629 121 35
  122.0353 75 21
  123.0452 63 18
  123.0755 21 6
  125.0612 201 57
  127.0774 126 36
  128.9418 63 18
  130.0393 60 17
  130.0525 47 13
  131.0881 41 12
  133.0664 57 16
  134.0387 25 7
  135.0436 202 58
  135.0813 248 71
  137.0243 3497 999
  137.061 214 61
  137.0791 83 24
  137.1002 103 29
  137.1341 50 14
  137.9129 22 6
  138.0343 37 11
  139.0423 35 10
  143.0456 75 21
  145.0666 171 49
  146.034 22 6
  148.0184 25 7
  148.0583 53 15
  151.0417 49 14
  151.1139 21 6
  155.0305 64 18
  161.0608 286 82
  161.0947 57 16
  163.0752 385 110
  163.0993 28 8
  163.1157 22 6
  165.0932 30 9
  167.0445 21 6
  171.0649 159 45
  171.0817 29 8
  174.0276 66 19
  175.1128 254 73
  177.0906 49 14
  177.1259 274 78
  177.1363 31 9
  179.0699 154 44
  185.0942 42 12
  187.0742 21 6
  188.0907 31 9
  189.0547 312 89
  190.0541 20 6
  193.122 840 240
  193.1584 47 13
  201.0896 23 7
  203.1058 183 52
  205.0952 33 9
  207.0668 384 110
  207.1063 28 8
  208.0731 26 7
  216.1212 65 19
  219.0823 36 10
  219.1019 191 55
  221.0821 22 6
  221.1218 45 13
  223.0481 30 9
  236.9523 20 6
  237.1119 553 158
  237.1632 24 7
  251.0576 88 25
  251.1283 31 9
  265.1148 28 8
  281.1004 100 29
  309.0968 728 208
//