ACCESSION: MSBNK-LCSB-LU042901
RECORD_TITLE: Norethindrone; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 429
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9106
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9102
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Norethindrone
CH$NAME: (8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H26O2
CH$EXACT_MASS: 298.1933
CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C
CH$IUPAC: InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1
CH$LINK: CAS
68-22-4
CH$LINK: CHEBI
7627
CH$LINK: KEGG
C05028
CH$LINK: LIPIDMAPS
LMST02030097
CH$LINK: PUBCHEM
CID:6230
CH$LINK: INCHIKEY
VIKNJXKGJWUCNN-XGXHKTLJSA-N
CH$LINK: CHEMSPIDER
5994
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 17.309 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 299.2006
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3679800.84375
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: splash10-0002-0090000000-ecf5ab3f49f8d8c2de2a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0699 C6H9+ 1 81.0699 0.5
83.049 C5H7O+ 1 83.0491 -1.58
93.0698 C7H9+ 1 93.0699 -1.35
95.0856 C7H11+ 1 95.0855 0.89
105.0698 C8H9+ 1 105.0699 -0.54
107.0491 C7H7O+ 1 107.0491 -0.02
107.0855 C8H11+ 1 107.0855 -0.52
109.0648 C7H9O+ 1 109.0648 -0.15
111.0805 C7H11O+ 1 111.0804 0.13
119.0854 C9H11+ 1 119.0855 -0.91
131.0854 C10H11+ 1 131.0855 -1.16
133.1012 C10H13+ 1 133.1012 -0.06
135.0802 C9H11O+ 1 135.0804 -1.42
135.117 C10H15+ 1 135.1168 1.56
137.0958 C9H13O+ 1 137.0961 -1.8
143.0856 C11H11+ 1 143.0855 0.23
145.1012 C11H13+ 1 145.1012 0.05
147.117 C11H15+ 1 147.1168 1.12
149.0963 C10H13O+ 1 149.0961 1.2
157.1012 C12H13+ 1 157.1012 0.06
159.1169 C12H15+ 1 159.1168 0.48
161.096 C11H13O+ 1 161.0961 -0.77
161.1324 C12H17+ 1 161.1325 -0.63
163.1116 C11H15O+ 1 163.1117 -0.63
169.1013 C13H13+ 1 169.1012 0.79
171.1166 C13H15+ 1 171.1168 -1.14
173.1325 C13H17+ 1 173.1325 -0.13
175.112 C12H15O+ 1 175.1117 1.35
183.1169 C14H15+ 1 183.1168 0.46
185.0962 C13H13O+ 1 185.0961 0.71
185.1324 C14H17+ 1 185.1325 -0.41
187.1115 C13H15O+ 1 187.1117 -1.05
189.1276 C13H17O+ 1 189.1274 1.34
195.1168 C15H15+ 1 195.1168 -0.33
197.1325 C15H17+ 1 197.1325 0.11
199.1481 C15H19+ 1 199.1481 -0.3
207.1168 C16H15+ 1 207.1168 -0.24
211.1118 C15H15O+ 1 211.1117 0.19
211.148 C16H19+ 1 211.1481 -0.43
213.1271 C15H17O+ 1 213.1274 -1.34
213.1638 C16H21+ 1 213.1638 0.13
215.1432 C15H19O+ 1 215.143 0.57
221.1322 C17H17+ 1 221.1325 -1.28
223.1483 C17H19+ 1 223.1481 0.69
225.1274 C16H17O+ 1 225.1274 0.1
231.1743 C16H23O+ 1 231.1743 -0.1
235.1485 C18H19+ 1 235.1481 1.71
237.1637 C18H21+ 1 237.1638 -0.13
239.1795 C18H23+ 1 239.1794 0.17
241.1588 C17H21O+ 1 241.1587 0.51
253.1585 C18H21O+ 1 253.1587 -0.78
253.1949 C19H25+ 1 253.1951 -0.81
257.1906 C18H25O+ 1 257.19 2.28
263.1795 C20H23+ 1 263.1794 0.11
281.1899 C20H25O+ 1 281.19 -0.22
299.2006 C20H27O2+ 1 299.2006 0.19
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
81.0699 6091.5 1
83.049 10587.6 3
93.0698 4840.8 1
95.0856 5071 1
105.0698 4026.2 1
107.0491 6443.7 1
107.0855 4693.2 1
109.0648 29686.6 8
111.0805 5113.6 1
119.0854 15614.7 4
131.0854 5908.8 1
133.1012 8212.5 2
135.0802 10821 3
135.117 3809.4 1
137.0958 4628 1
143.0856 6331.2 1
145.1012 15754.4 4
147.117 4763 1
149.0963 9758.9 2
157.1012 7325.3 2
159.1169 6880.3 2
161.096 5415.8 1
161.1324 4532 1
163.1116 5339 1
169.1013 9240.9 2
171.1166 16264.6 4
173.1325 11118.3 3
175.112 5666.3 1
183.1169 8153.2 2
185.0962 8045.2 2
185.1324 10539.1 3
187.1115 8257.7 2
189.1276 7267.5 2
195.1168 5655.1 1
197.1325 7480.8 2
199.1481 7720.2 2
207.1168 8074.9 2
211.1118 3741.5 1
211.148 5895.9 1
213.1271 3727.2 1
213.1638 8592 2
215.1432 4936.6 1
221.1322 9008 2
223.1483 20311.6 6
225.1274 3986 1
231.1743 41674.6 12
235.1485 8267.8 2
237.1637 3687.9 1
239.1795 16428.7 4
241.1588 8162.2 2
253.1585 6185.4 1
253.1949 3972.9 1
257.1906 9788.1 2
263.1795 25629 7
281.1899 70863.1 20
299.2006 3374580.8 999
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