ACCESSION: MSBNK-Washington_State_Univ-BML00523
RECORD_TITLE: Austricine; 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 0.759

CH$NAME: Austricine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₁₈O₄
CH$EXACT_MASS: 262.120509
CH$SMILES: CC1C2C(CC(=C3C(C2OC1=O)C(=CC3=O)C)C)O
CH$IUPAC: InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3
CH$LINK: CAS 10180-88-8
CH$LINK: CHEMSPIDER 5034805
CH$LINK: PUBCHEM CID:99114
CH$LINK: INCHIKEY YMUOZXZDDBRJEP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10906640

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 POSITIVE
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 5.592
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 263
MS$FOCUSED_ION: PRECURSOR_M/Z 263.1278
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0890000000-80a9d877657b7037d1d0
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  104.9929 108 71
  123.0786 51 33
  135.0775 35 23
  137.0925 91 60
  143.0823 21 14
  145.0998 60 39
  147.0804 39 26
  147.1124 44 29
  156.0938 44 29
  157.1024 23 15
  161.06 27 18
  161.0948 116 76
  163.0737 45 30
  171.0821 273 179
  171.1051 21 14
  171.115 59 39
  171.1415 20 13
  172.0904 64 42
  173.089 32 21
  173.1288 23 15
  175.0729 54 35
  175.1127 39 26
  189.1273 236 155
  189.1588 24 16
  193.0863 23 15
  199.1091 235 154
  201.1272 54 35
  207.1281 28 18
  217.1231 114 75
  227.1087 60 39
  235.1341 130 85
  245.1138 120 79
  263.1263 1521 999
//