ACCESSION: MSBNK-Waters-WA001646
RECORD_TITLE: Ergotamine; LC-ESI-Q; MS; POS; 75 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Ergotamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₃H₃₅N₅O₅
CH$EXACT_MASS: 581.26382
CH$SMILES: C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C
CH$IUPAC: InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1
CH$LINK: CAS 113-15-5
CH$LINK: INCHIKEY XCGSFFUVFURLIX-VFGNJEKYSA-N
CH$LINK: COMPTOX DTXSID9043774

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 13.930 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 75 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-05fr-0090000000-7d7b2d678429e3c9a5c1
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  120 12 12
  180 55 55
  181 8 8
  182 8 8
  184 43 43
  191 12 12
  192 59 59
  194 20 20
  197 20 20
  207 8 8
  208 803 803
  209 133 133
  210 8 8
  212 63 63
  213 8 8
  221 110 110
  222 20 20
  223 999 999
  224 157 157
  225 204 204
  226 24 24
  227 59 59
  228 8 8
  233 12 12
  237 27 27
  240 8 8
  245 27 27
  249 35 35
  250 8 8
  251 31 31
  255 24 24
  267 12 12
  268 137 137
  269 27 27
  277 82 82
  278 20 20
  286 8 8
  290 24 24
  292 24 24
  293 8 8
  297 110 110
  298 16 16
  306 8 8
  309 8 8
  314 8 8
  320 27 27
  331 8 8
  564 16 16
  582 20 20
  583 8 8
  604 24 24
  605 8 8
  620 63 63
  621 20 20
  622 8 8
//