ACCESSION: MSBNK-Washington_State_Univ-BML00758
RECORD_TITLE: Pergolide; 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 0.731

CH$NAME: Pergolide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₂₆N₂S
CH$EXACT_MASS: 314.18167
CH$SMILES: CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC
CH$IUPAC: InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1
CH$LINK: CAS 66104-22-1
CH$LINK: CHEMSPIDER 43503
CH$LINK: PUBCHEM CID:47811
CH$LINK: INCHIKEY YEHCICAEULNIGD-MZMPZRCHSA-N
CH$LINK: COMPTOX DTXSID2023438

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 5.397
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 154
MS$FOCUSED_ION: PRECURSOR_M/Z 315.1890
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0gbc-0910000000-9ab47ed0d8af7d82612b
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  100.111 153 90
  112.1119 157 93
  115.0541 71 42
  117.0558 34 20
  124.1117 35 21
  127.0557 81 48
  128.0615 169 100
  129.0685 139 82
  129.0738 23 14
  130.0638 312 184
  131.0704 38 22
  139.0567 27 16
  140.0596 43 25
  141.0681 97 57
  142.0779 33 19
  143.0818 174 103
  144.0814 152 90
  145.0863 41 24
  152.0583 68 40
  152.0685 21 12
  153.0687 406 240
  154.064 1692 999
  154.1001 63 37
  154.1296 21 12
  154.1789 21 12
  155.0722 557 329
  156.0765 199 117
  156.1154 23 14
  157.083 25 15
  165.0689 512 302
  166.0579 36 21
  166.0744 312 184
  166.0872 42 25
  167.0718 1630 962
  167.0953 39 23
  167.1036 39 23
  167.1111 22 13
  167.1345 21 12
  167.882 20 12
  168.0784 854 504
  168.1146 62 37
  168.1397 26 15
  169.0849 170 100
  170.0955 247 146
  177.073 23 14
  178.0613 25 15
  178.0747 34 20
  179.0832 461 272
  179.1212 28 17
  180.0787 1202 710
  180.096 23 14
  180.1137 40 24
  181.0937 388 229
  182.094 411 243
  183.0952 290 171
  184.1117 75 44
  191.0751 209 123
  191.0896 63 37
  191.1232 26 15
  192.0794 965 570
  192.1192 45 27
  193.0875 1292 763
  193.1309 47 28
  193.1608 25 15
  193.3271 21 12
  194.0944 319 188
  195.1003 96 57
  196.1081 223 132
  197.1056 90 53
  198.1262 90 53
  204.0801 41 24
  206.0968 173 102
  207.1031 181 107
  208.1098 820 484
  208.1507 29 17
  209.1052 73 43
  210.1211 75 44
  210.1302 42 25
  211.118 48 28
  212.1239 48 28
  212.1431 24 14
  223.125 50 30
  224.1265 22 13
  225.1353 52 31
  226.1421 26 15
  239.1517 30 18
  267.1806 23 14
//