ACCESSION: MSBNK-AAFC-AC000644
RECORD_TITLE: Zeranol; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M-H2O+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Zeranol
CH$NAME: zearanol
CH$NAME: (7R,11S)-7,15,17-trihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
CH$COMPOUND_CLASS: Synthetic nonsteroidal estrogen; Fungal metabolite related
CH$FORMULA: C₁₈H₂₆O₅
CH$EXACT_MASS: 322.17803
CH$SMILES: C[C@H]1CCC[C@@H](CCCCCC2=CC(=CC(=C2C(=O)O1)O)O)O
CH$IUPAC: InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1
CH$LINK: INCHIKEY DWTTZBARDOXEAM-GXTWGEPZSA-N
CH$LINK: CAS 26538-44-3
CH$LINK: PUBCHEM CID:2999413
CH$LINK: CHEMSPIDER 2271133
CH$LINK: COMPTOX DTXSID4022315

AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1
AC$CHROMATOGRAPHY: RETENTION_TIME 3.25
AC$CHROMATOGRAPHY: NAPS_RTI 972
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 305.1761
MS$FOCUSED_ION: PRECURSOR_M/Z 305.1742
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-0a4i-1927000000-02b48a603edeb434fed5
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  87.0447 C4H7O2+ 7.4
  95.0864 C7H11+ 9.04
  109.102 C8H13+ 7.41
  123.0447 C7H7O2+ 5.23
  123.1174 C9H15+ 4.52
  149.0606 C9H9O2+ 5.98
  161.0597 C10H9O2+ -0.05
  163.0762 C10H11O2+ 5.15
  167.0341 C8H7O4+ 1.34
  175.076 C11H11O2+ 3.66
  177.0551 C10H9O3+ 2.72
  177.0908 C11H13O2+ -1.2
  189.0922 C12H13O2+ 6.28
  203.1054 C13H15O2+ -6.22
  207.0666 C11H11O4+ 6.86
  269.1548 C18H21O2+ 4.38
  287.1649 C18H23O3+ 2.5
  305.1761 C18H25O4+ 4.44
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  81.0708 223056.3125 58
  87.0441 121426.7421875 31
  95.0855 168812.71875 44
  109.1012 253648.28125 66
  123.0441 1397105.0 371
  123.1168 237528.484375 62
  149.0597 725414.5 192
  161.0597 145908.65625 37
  163.0754 728116.75 193
  167.0339 243058.703125 63
  175.0754 229229.53125 60
  177.0546 203617.359375 53
  177.091 142935.5 37
  189.091 238131.796875 62
  203.1067 120743.1171875 31
  207.0652 151948.4375 39
  269.1536 262269.5625 68
  278.1742 127477.0 33
  287.1642 840953.5625 223
  305.1747 3746766.5 999
//