ACCESSION: MSBNK-Waters-WA002945
RECORD_TITLE: Hydrocortisone; LC-ESI-Q; MS; NEG; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CH$NAME: Cortisol
CH$NAME: Hydrocortisone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₃₀O₅
CH$EXACT_MASS: 362.20932
CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
CH$LINK: CAS 50-23-7 80562-38-5
CH$LINK: CHEBI 17650
CH$LINK: CHEMSPIDER 5551
CH$LINK: COMPTOX DTXSID7020714
CH$LINK: HMDB HMDB00063
CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N
CH$LINK: KEGG C00735
CH$LINK: LIPIDMAPS LMST02030001
CH$LINK: NIKKAJI J1.908I
CH$LINK: PUBCHEM CID:5754

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 13.640 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 60 V

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

PK$SPLASH: splash10-001r-0529100000-8eaccdc19c5e75e5dc72
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  109 24 24
  113 16 16
  125 110 110
  126 8 8
  127 8 8
  135 8 8
  137 627 627
  138 24 24
  139 8 8
  143 12 12
  165 8 8
  189 71 71
  190 8 8
  195 12 12
  217 8 8
  282 51 51
  283 8 8
  297 231 231
  298 51 51
  299 8 8
  301 24 24
  313 12 12
  315 86 86
  316 20 20
  329 20 20
  331 999 999
  332 219 219
  333 27 27
  343 51 51
  344 12 12
  361 20 20
  397 12 12
  407 157 157
  408 43 43
  459 67 67
  460 12 12
//