MassBank Record: BML01069

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

Mass Spectrum
Chemical Structure
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ACCESSION: BML01069
RECORD_TITLE: Chrysin; 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 1.174

CH$NAME: Chrysin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H10O4
CH$EXACT_MASS: 254.057909
CH$SMILES: C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
CH$IUPAC: InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
CH$LINK: CAS 480-40-0
CH$LINK: CHEMSPIDER 4444926
CH$LINK: PUBCHEM CID:5281607
CH$LINK: INCHIKEY RTIXKCRFFJGDFG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1022396

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 8.643
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 143
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0506
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0gbc-0900000000-d619653decf40895a511
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  100.4298 45 17
  101.0395 1497 553
  101.0631 36 13
  101.0901 23 8
  101.1318 27 10
  106.0032 27 10
  107.0143 1200 443
  107.0411 33 12
  114.0449 21 8
  115.0559 631 233
  115.0869 28 10
  117.0335 123 45
  119.0124 23 8
  119.0499 1947 719
  119.0848 61 23
  119.1245 31 11
  119.1508 32 12
  119.7731 30 11
  121.0243 38 14
  125.0377 105 39
  127.0543 155 57
  129.0374 43 16
  132.0229 39 14
  138.0473 49 18
  139.054 213 79
  141.0338 85 31
  142.0464 32 12
  143.0496 2705 999
  143.0754 83 31
  143.0831 28 10
  143.0934 30 11
  143.1031 31 11
  143.1337 22 8
  143.1609 40 15
  143.2565 21 8
  145.0285 1552 573
  145.0534 24 9
  145.0625 46 17
  147.0119 52 19
  148.0147 22 8
  150.9332 50 18
  151.0036 141 52
  152.0628 66 24
  153.0733 45 17
  155.0489 316 117
  156.3393 20 7
  157.0664 86 32
  165.0321 33 12
  165.0704 331 122
  166.0431 23 8
  167.0483 460 170
  169.0344 59 22
  169.0669 67 25
  180.0553 92 34
  181.0655 209 77
  181.0834 27 10
  183.0426 69 25
  185.0644 143 53
  194.0332 23 8
  195.0454 37 14
  197.0609 65 24
  205.8429 29 11
  207.0341 29 11
  208.0512 155 57
  209.0559 217 80
  209.0668 46 17
  211.0465 24 9
  228.6876 36 13
  235.0442 24 9
  253.0478 333 123
//