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MassBank Record: BML00557

Austricine; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML00557
RECORD_TITLE: Austricine; 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 0.759

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 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 5.595
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 199
MS$FOCUSED_ION: PRECURSOR_M/Z 261.1132
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0900000000-b72926115419f03a93c5
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  101.0048 27 11
  107.0515 112 47
  107.2585 25 11
  114.0497 26 11
  119.0771 22 9
  120.0565 29 12
  121.0632 33 14
  124.8701 27 11
  126.7432 25 11
  131.0794 51 22
  131.0917 23 10
  135.0466 128 54
  135.0816 127 54
  145.0611 45 19
  145.7704 22 9
  147.0808 77 33
  149.8347 40 17
  157.1001 94 40
  158.069 40 17
  158.0896 31 13
  160.0558 58 25
  160.085 48 20
  170.0749 56 24
  173.0573 20 8
  174.9857 21 9
  175.0754 39 16
  175.1127 81 34
  183.0811 588 248
  183.1255 41 17
  184.0888 900 380
  184.1297 26 11
  184.4153 24 10
  187.0961 47 20
  188.0887 27 11
  189.1294 72 30
  194.0759 41 17
  197.0967 665 281
  197.1326 24 10
  199.1119 2364 999
  199.1492 59 25
  199.1827 74 31
  199.2435 25 11
  200.1216 37 16
  217.1127 38 16
  224.6822 21 9
  243.1146 30 13
  261.1125 67 28
//

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