ACCESSION: MSBNK-Washington_State_Univ-BML00804
RECORD_TITLE: Cryptopine; 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 0.612

CH$NAME: Cryptopine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₃NO₅
CH$EXACT_MASS: 369.157623
CH$SMILES: CN1CCC2=CC(=C(C=C2C(=O)CC3=C(C1)C4=C(C=C3)OCO4)OC)OC
CH$IUPAC: InChI=1S/C21H23NO5/c1-22-7-6-14-9-19(24-2)20(25-3)10-15(14)17(23)8-13-4-5-18-21(16(13)11-22)27-12-26-18/h4-5,9-10H,6-8,11-12H2,1-3H3
CH$LINK: CAS 482-74-6
CH$LINK: CHEMSPIDER 65491
CH$LINK: PUBCHEM CID:72616
CH$LINK: INCHIKEY XPOJSWHIKCNLEQ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40197463

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 4.487
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 204
MS$FOCUSED_ION: PRECURSOR_M/Z 370.1649
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udl-0790000000-5c1f7698314b5d4e7d31
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  105.0644 23 112
  107.0479 23 112
  135.0451 32 155
  147.0456 23 112
  150.0641 23 112
  161.0856 21 102
  165.0879 26 126
  190.083 140 679
  204.0993 206 999
  205.0672 27 131
  223.0775 21 102
  225.0864 26 126
  252.0823 21 102
  263.1075 24 116
  265.0855 45 218
  277.0864 20 97
  306.1041 28 136
//