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MassBank Record: BML00508

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

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

ACCESSION: BML00508
RECORD_TITLE: Dihydroergocristine; 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 0.966

CH$NAME: Dihydroergocristine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C35H41N5O5
CH$EXACT_MASS: 611.310769
CH$SMILES: CC(C)C1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C
CH$IUPAC: InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)
CH$LINK: CAS 24730-10-7
CH$LINK: CHEMSPIDER 2957
CH$LINK: PUBCHEM CID:3065
CH$LINK: INCHIKEY DEQITUUQPICUMR-UHFFFAOYSA-N

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 7.110
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 610
MS$FOCUSED_ION: PRECURSOR_M/Z 610.3035
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-0321409000-3fd53a4bf1f3e772cfd9
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  109.0932 33 11
  114.0556 705 227
  115.0376 95 31
  116.968 23 7
  118.3821 21 7
  123.6085 21 7
  149.6264 25 8
  152.0619 25 8
  174.0573 43 14
  199.1267 80 26
  226.0885 161 52
  239.8717 25 8
  243.1072 49 16
  250.0929 35 11
  250.1396 69 22
  251.1157 41 13
  261.1218 458 147
  265.6054 50 16
  268.1448 83 27
  296.7839 29 9
  313.1462 34 11
  314.1858 26 8
  322.1928 49 16
  334.2077 26 8
  341.152 87 28
  346.1857 69 22
  347.1854 21 7
  348.1683 31 10
  360.1856 26 8
  365.1903 44 14
  366.1828 86 28
  424.2159 29 9
  451.2497 675 217
  451.3091 36 12
  478.2063 27 9
  495.2393 773 249
  495.3096 58 19
  527.9711 38 12
  538.1805 24 8
  566.3213 95 31
  566.345 22 7
  567.3103 85 27
  596.9684 25 8
  610.2389 20 6
  610.3012 3105 999
//

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