MassBank Record: MSBNK-Washington_State_Univ-BML00516
ACCESSION: MSBNK-Washington_State_Univ-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
//