ACCESSION: MSBNK-Waters-WA002946
RECORD_TITLE: Hydrocortisone; LC-ESI-Q; MS; NEG; 75 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CH$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 75 V

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

PK$SPLASH: splash10-003s-0987200000-c7d96a0e4d0de90239da
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  107 55 55
  109 43 43
  113 20 20
  121 8 8
  123 55 55
  125 999 999
  126 74 74
  127 12 12
  135 39 39
  137 165 165
  138 24 24
  139 8 8
  145 8 8
  155 8 8
  159 8 8
  161 24 24
  163 8 8
  165 8 8
  173 8 8
  174 12 12
  175 8 8
  189 325 325
  190 47 47
  191 12 12
  195 8 8
  199 8 8
  217 8 8
  227 8 8
  257 8 8
  265 8 8
  269 12 12
  271 8 8
  279 24 24
  282 639 639
  283 137 137
  284 12 12
  287 16 16
  297 764 764
  298 165 165
  299 24 24
  301 31 31
  302 8 8
  313 51 51
  315 141 141
  316 31 31
  317 8 8
  325 12 12
  329 20 20
  331 921 921
  332 200 200
  333 24 24
  343 74 74
  344 20 20
  361 16 16
  397 8 8
  407 255 255
  408 51 51
  409 12 12
  459 137 137
  460 31 31
  475 12 12
//