MassBank Record: LU114401

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17alpha-Hydroxyprogesterone; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU114401
RECORD_TITLE: 17alpha-Hydroxyprogesterone; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1144
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9386
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9384

CH$NAME: 17alpha-Hydroxyprogesterone
CH$NAME: (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H30O3
CH$EXACT_MASS: 330.2195
CH$SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
CH$IUPAC: InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1
CH$LINK: CAS 68-96-2
CH$LINK: CHEBI 17252
CH$LINK: KEGG C01176
CH$LINK: LIPIDMAPS LMST02030161
CH$LINK: PUBCHEM CID:6238
CH$LINK: INCHIKEY DBPWSSGDRRHUNT-CEGNMAFCSA-N
CH$LINK: CHEMSPIDER 6002

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.832 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 331.2268
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6900081
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-001i-0009000000-c0e70e50e0e4e1ca7365
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  97.0647 C6H9O+ 1 97.0648 -0.5
  109.0647 C7H9O+ 1 109.0648 -1.26
  123.0808 C8H11O+ 1 123.0804 3.24
  137.096 C9H13O+ 1 137.0961 -0.66
  163.1114 C11H15O+ 1 163.1117 -1.79
  177.1274 C12H17O+ 1 177.1274 -0.15
  205.1586 C14H21O+ 1 205.1587 -0.53
  213.1639 C16H21+ 1 213.1638 0.52
  217.1586 C15H21O+ 1 217.1587 -0.46
  231.1736 C16H23O+ 1 231.1743 -3.21
  253.1952 C19H25+ 1 253.1951 0.63
  255.1744 C18H23O+ 1 255.1743 0.34
  259.169 C17H23O2+ 1 259.1693 -1.13
  271.2055 C19H27O+ 1 271.2056 -0.4
  277.1949 C21H25+ 1 277.1951 -0.53
  285.2214 C20H29O+ 1 285.2213 0.55
  289.2159 C19H29O2+ 1 289.2162 -0.93
  295.2056 C21H27O+ 1 295.2056 -0.1
  313.2161 C21H29O2+ 1 313.2162 -0.3
  331.2267 C21H31O3+ 1 331.2268 -0.21
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  97.0647 164363.7 27
  109.0647 69298.3 11
  123.0808 7748.4 1
  137.096 8629.5 1
  163.1114 9290.4 1
  177.1274 12092.5 2
  205.1586 6978.1 1
  213.1639 7313.6 1
  217.1586 9393.5 1
  231.1736 12957.9 2
  253.1952 31623.6 5
  255.1744 7111.4 1
  259.169 10427.8 1
  271.2055 53679.5 9
  277.1949 11125.6 1
  285.2214 6302.2 1
  289.2159 8039.1 1
  295.2056 74376.6 12
  313.2161 274551.5 46
  331.2267 5898258 999
//