ACCESSION: MSBNK-Washington_State_Univ-BML00751
RECORD_TITLE: Pergolide; 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 0.731

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 5.397
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 315
MS$FOCUSED_ION: PRECURSOR_M/Z 315.1890
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-066r-0679000000-884687417c70aa3885ba
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  100.1106 60 8
  112.1117 155 20
  127.0559 49 6
  130.0649 227 30
  154.0644 628 83
  155.0751 117 15
  156.0819 76 10
  158.1045 38 5
  165.0728 61 8
  166.0761 49 6
  167.0706 676 89
  168.0797 229 30
  169.0793 107 14
  170.0939 184 24
  172.1191 69 9
  176.9878 45 6
  179.083 240 32
  180.0798 412 54
  181.0923 150 20
  182.0943 209 28
  183.0932 47 6
  191.0841 74 10
  192.0768 117 15
  193.0864 391 52
  194.0987 86 11
  195.1012 54 7
  196.1108 574 76
  198.1257 267 35
  206.0973 60 8
  208.1107 4262 564
  208.1477 142 19
  208.175 83 11
  208.2439 53 7
  210.1245 539 71
  211.1208 52 7
  212.1277 103 14
  225.1326 72 10
  239.1506 38 5
  244.1134 61 8
  246.1287 62 8
  256.1155 74 10
  258.128 180 24
  267.1815 457 60
  313.1652 56 7
  315.1871 7554 999
//