MassBank Record: BML00861

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

Mass Spectrum
Chemical Structure
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ACCESSION: BML00861
RECORD_TITLE: Acacetin; 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 1.225

CH$NAME: acacetin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H12O5
CH$EXACT_MASS: 284.06847299999998313069227151572704315185546875
CH$SMILES: COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
CH$IUPAC: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3
CH$LINK: CAS 480-44-4
CH$LINK: CHEMSPIDER 4444099
CH$LINK: COMPTOX DTXSID00197383
CH$LINK: INCHIKEY DANYIYRPLHHOCZ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5280442

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 8.982
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 268
MS$FOCUSED_ION: PRECURSOR_M/Z 283.0612
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0690000000-6dc97d0878dc85c6451d
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  104.0237 47 7
  106.0064 47 7
  107.0141 2655 382
  107.0414 70 10
  107.0846 37 5
  116.0252 75 11
  117.0343 675 97
  117.0665 36 5
  119.0342 38 5
  120.0202 223 32
  121.0259 46 7
  121.9992 223 32
  123.0106 156 22
  130.038 40 6
  130.0452 128 18
  132.0226 65 9
  141.0365 75 11
  142.0421 68 10
  143.0494 170 24
  147.009 93 13
  148.0176 352 51
  149.9961 527 76
  151.0042 1896 273
  151.0458 66 10
  154.0399 132 19
  155.0487 233 34
  156.058 274 39
  158.0374 304 44
  166.04 89 13
  167.049 715 103
  168.0575 190 27
  170.0399 109 16
  171.0444 777 112
  172.0532 741 107
  172.0823 42 6
  180.0569 41 6
  182.039 70 10
  183.0463 499 72
  184.0518 624 90
  186.0299 83 12
  194.0385 43 6
  195.0452 602 87
  195.0577 38 5
  196.0501 496 71
  196.0973 40 6
  197.0236 154 22
  198.0309 152 22
  199.0409 274 39
  200.0454 385 55
  210.0273 100 14
  210.0506 37 5
  211.0391 3792 546
  211.0867 134 19
  211.1143 38 5
  211.1719 51 7
  212.0467 495 71
  213.0143 55 8
  222.0335 52 7
  223.0427 132 19
  224.0476 108 16
  227.0347 159 23
  238.9991 38 5
  239.0347 2961 426
  239.0856 134 19
  239.1168 49 7
  239.1726 40 6
  240.0423 2290 330
  240.0798 115 17
  240.1109 48 7
  240.1908 42 6
  251.041 43 6
  267.0294 1538 221
  267.0901 58 8
  268.0374 6937 999
  268.09 311 45
  268.1277 65 9
  268.1477 48 7
  268.1876 82 12
  268.2649 64 9
  268.3904 40 6
  268.4994 43 6
  268.6822 39 6
//