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MassBank Record: BML00031

Foliosidine; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+

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

ACCESSION: BML00031
RECORD_TITLE: Foliosidine; 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 0.990

CH$NAME: Foliosidine
CH$NAME: 8-(2,3-dihydroxy-3-methylbutoxy)-4-methoxy-1-methylhydroquinolin-2-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H21NO5
CH$EXACT_MASS: 307.141973
CH$SMILES: CC(C)(C(COC1=CC=CC2=C1N(C(=O)C=C2OC)C)O)O
CH$IUPAC: InChI=1S/C16H21NO5/c1-16(2,20)13(18)9-22-11-7-5-6-10-12(21-4)8-14(19)17(3)15(10)11/h5-8,13,18,20H,9H2,1-4H3
CH$LINK: CHEMSPIDER 2114844
CH$LINK: PUBCHEM CID:2837663
CH$LINK: INCHIKEY IUPYLWAXGAJZQC-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 POSITIVE
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 7.276
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 191
MS$FOCUSED_ION: PRECURSOR_M/Z 308.1493
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-052f-0920000000-098a356806809cae9ed6
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  104.0544 26 45
  105.0656 31 54
  106.0647 25 44
  108.04 21 37
  116.0496 50 87
  117.0331 21 37
  117.058 66 115
  118.0645 104 182
  119.0525 45 79
  120.0408 28 49
  121.0518 35 61
  130.066 51 89
  134.0595 125 219
  144.0445 95 166
  144.0642 31 54
  145.0252 65 114
  145.0393 22 38
  146.0584 211 369
  147.0442 66 115
  147.0637 33 58
  148.0385 60 105
  158.0616 39 68
  159.0285 53 93
  160.071 28 49
  161.0455 80 140
  162.0561 228 399
  163.0605 123 215
  172.039 42 73
  173.0263 22 38
  173.0454 112 196
  174.0539 205 359
  175.0626 47 82
  176.0378 50 87
  176.069 89 156
  177.0687 22 38
  178.0861 20 35
  188.0641 23 40
  188.0772 37 65
  190.0491 294 514
  191.0584 571 999
  191.0998 22 38
  192.0644 33 58
  204.0653 92 161
  205.0731 269 471
  206.081 488 854
  206.1173 31 54
//

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