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MassBank Record: BML00902

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

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

ACCESSION: BML00902
RECORD_TITLE: Pinocembrin; 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 1.071

CH$NAME: Pinocembrin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H12O4
CH$EXACT_MASS: 256.073559
CH$SMILES: C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2
CH$LINK: CAS 480-39-7
CH$LINK: CHEMSPIDER 208593
CH$LINK: PUBCHEM CID:238782
CH$LINK: INCHIKEY URFCJEUYXNAHFI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80285959

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 7.859
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 107
MS$FOCUSED_ION: PRECURSOR_M/Z 255.0663
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0pi0-0900000000-31c7469fd05b2dfa0d26
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  101.0389 1166 340
  101.0657 21 6
  101.0702 24 7
  101.0896 26 8
  103.0548 604 176
  103.1635 58 17
  105.0337 42 12
  105.0396 25 7
  106.2647 21 6
  107.0141 3424 999
  107.0458 87 25
  107.1102 30 9
  108.021 1276 372
  108.05 24 7
  108.0573 24 7
  108.3736 21 6
  109.0288 172 50
  115.0553 383 112
  117.0345 472 138
  117.0696 240 70
  119.0126 78 23
  120.0217 169 49
  120.3256 21 6
  121.0308 30 9
  122.0002 251 73
  123.0073 307 90
  125.0206 114 33
  126.051 35 10
  127.0565 285 83
  127.0873 29 8
  129.0325 52 15
  129.0701 102 30
  129.9282 21 6
  130.0435 358 104
  131.0473 60 18
  133.0328 54 16
  136.0167 329 96
  139.0543 146 43
  141.0701 733 214
  141.105 43 13
  143.0491 431 126
  145.0651 1830 534
  145.0996 82 24
  145.1198 26 8
  145.148 28 8
  145.1775 27 8
  145.3385 23 7
  151.003 781 228
  151.0469 32 9
  151.0687 27 8
  151.1167 21 6
  154.0379 24 7
  155.0886 61 18
  157.0676 121 35
  162.9991 93 27
  163.0151 34 10
  164.0106 150 44
  167.0459 85 25
  168.0622 29 8
  169.0649 379 111
  171.0442 2363 689
  171.0803 45 13
  171.0932 26 8
  171.1056 46 13
  171.1281 28 8
  171.166 31 9
  171.5362 22 6
  172.051 146 43
  172.0594 85 25
  177.0246 61 18
  183.0866 95 28
  184.0556 45 13
  185.0593 1313 383
  185.0979 38 11
  187.0777 121 35
  187.4395 37 11
  193.0589 76 22
  195.0573 28 8
  195.9132 28 8
  196.0578 21 6
  199.0417 25 7
  209.062 74 22
  211.0732 80 23
  213.0564 352 103
  215.0401 24 7
  218.541 25 7
  219.8622 34 10
  221.8931 23 7
  224.3573 28 8
  226.0575 27 8
  227.0699 53 15
  255.0618 91 27
//

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