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MassBank Record: BML00244

Protopine; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+

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

ACCESSION: BML00244
RECORD_TITLE: Protopine; LC-ESI-QTOF; MS2; CE 20 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 0.596

CH$NAME: Protopine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H19NO5
CH$EXACT_MASS: 353.126323
CH$SMILES: CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3
CH$IUPAC: InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3
CH$LINK: CAS 130-86-9
CH$LINK: CHEMSPIDER 4799
CH$LINK: PUBCHEM CID:4970
CH$LINK: INCHIKEY GPTFURBXHJWNHR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90156282

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 4.379
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 354
MS$FOCUSED_ION: PRECURSOR_M/Z 354.1336
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udr-0938000000-8a5ae3db2af3946a0e75
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  107.0476 24 8
  119.0437 28 9
  119.05 78 25
  135.0376 30 9
  135.0429 70 22
  149.0597 659 207
  149.0899 23 7
  159.066 36 11
  165.0539 360 113
  175.0379 59 19
  176.0722 53 17
  177.0772 65 20
  178.0779 32 10
  178.0904 78 25
  188.0706 1012 319
  188.1091 32 10
  188.1365 22 7
  189.0784 1121 353
  189.1206 35 11
  190.0814 75 24
  192.1014 43 14
  195.08 37 12
  204.0635 31 10
  206.0798 365 115
  206.1165 36 11
  207.0746 75 24
  219.0858 20 6
  223.077 22 7
  225.1001 27 8
  235.0762 34 11
  237.0531 22 7
  247.0753 136 43
  253.0744 33 10
  265.0845 114 36
  267.0661 67 21
  275.0711 238 75
  275.0905 22 7
  278.1181 39 12
  292.0712 20 6
  293.0826 76 24
  295.0983 64 20
  305.084 83 26
  306.1181 48 15
  321.1085 23 7
  323.0888 108 34
  324.1195 24 8
  334.1136 35 11
  336.0729 21 7
  336.1212 217 68
  354.1344 3174 999
//

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