MassBank Record: BML00516

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

Mass Spectrum
Chemical Structure
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ACCESSION: BML00516
RECORD_TITLE: Dihydroergocristine; 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 0.966

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 7.110
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 451
MS$FOCUSED_ION: PRECURSOR_M/Z 610.3035
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0fxt-0579300000-1dacffb6148970fafe4a
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  121.0453 35 103
  122.0642 38 112
  124.0771 20 59
  130.4737 26 77
  131.0528 21 62
  139.0506 34 100
  152.0589 37 109
  154.0675 25 74
  157.0568 43 127
  160.6675 32 94
  166.0599 21 62
  174.0476 33 97
  174.0604 21 62
  182.0898 82 242
  182.1208 34 100
  194.0943 28 83
  197.1074 84 248
  199.1268 247 728
  215.1211 22 65
  222.1053 24 71
  223.1274 30 88
  224.1239 36 106
  225.1241 21 62
  226.0817 59 174
  226.1094 157 463
  226.4783 26 77
  243.1121 129 380
  248.0534 21 62
  250.1099 20 59
  250.1347 76 224
  251.1134 124 365
  261.1228 216 637
  261.1486 31 91
  268.1464 288 849
  269.1738 22 65
  300.8242 20 59
  314.1905 44 130
  322.1908 295 869
  322.2358 21 62
  322.2604 21 62
  333.2019 199 586
  334.1984 31 91
  334.6101 45 133
  338.1899 51 150
  346.1812 223 657
  347.1994 84 248
  348.1618 54 159
  359.1803 168 495
  360.1897 75 221
  365.2049 24 71
  366.1821 29 85
  367.6311 26 77
  370.8627 22 65
  382.1962 89 262
  414.1833 39 115
  424.2374 28 83
  425.1244 35 103
  449.2512 25 74
  451.2469 339 999
  451.286 42 124
  495.2285 41 121
  566.2948 45 133
  566.3299 29 85
  610.3038 21 62
//