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MassBank Record: BML00152

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

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

ACCESSION: BML00152
RECORD_TITLE: Pinocembrine; 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 1.067

CH$NAME: Pinocembrine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H12O4
CH$EXACT_MASS: 256.073559
CH$SMILES: C1[C@@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3
CH$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/t13-/m1/s1
CH$LINK: CAS 68745-38-0
CH$LINK: CHEMSPIDER 580917
CH$LINK: PUBCHEM CID:667544
CH$LINK: INCHIKEY URFCJEUYXNAHFI-CYBMUJFWSA-N
CH$LINK: COMPTOX DTXSID30349853

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 7.874
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$SPLASH: splash10-0pi0-0900000000-7eb3d110569e0abea303
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  101.0404 763 283
  101.0741 27 10
  103.0543 596 221
  103.0806 24 9
  105.0332 41 15
  107.0136 2692 999
  107.0445 56 21
  107.0506 39 14
  107.0667 33 12
  107.0847 23 9
  107.1107 33 12
  108.022 1274 473
  108.0535 57 21
  108.9864 21 8
  108.9943 25 9
  109.0272 98 36
  115.0546 397 147
  117.0346 384 143
  117.0696 209 78
  119.0197 31 12
  120.0201 115 43
  121.028 33 12
  122.0005 167 62
  123.0077 299 111
  125.0231 83 31
  127.0551 494 183
  129.074 30 11
  130.0426 432 160
  131.0501 23 9
  132.0258 26 10
  133.0276 45 17
  136.0144 409 152
  136.0586 22 8
  137.5486 22 8
  139.052 67 25
  139.061 30 11
  141.0704 774 287
  143.0492 439 163
  145.0279 21 8
  145.0651 1707 633
  145.1001 99 37
  147.0455 28 10
  150.7863 21 8
  151.0028 867 322
  151.052 79 29
  152.0678 42 16
  154.0583 24 9
  155.0834 79 29
  157.0627 100 37
  163.0027 87 32
  164.0117 173 64
  165.0739 22 8
  165.6639 50 19
  167.0462 108 40
  169.0672 480 178
  171.0442 2526 937
  171.0831 39 14
  171.0991 53 20
  171.1296 21 8
  171.1662 39 14
  172.0507 284 105
  172.093 20 7
  177.0159 43 16
  181.0692 39 14
  182.0808 21 8
  183.0819 92 34
  184.0521 63 23
  184.7318 24 9
  185.0601 1487 552
  185.0942 67 25
  185.1247 27 10
  185.1868 26 10
  187.0745 70 26
  193.0721 30 11
  195.0467 50 19
  199.075 31 12
  209.0564 26 10
  210.0636 27 10
  211.0805 111 41
  213.0546 409 152
  227.0657 56 21
  227.0785 30 11
  237.0701 21 8
  255.0608 34 13
  255.0738 45 17
//

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