ACCESSION: MSBNK-UFZ-UF415001
RECORD_TITLE: Norethisterone / norethindrone; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4150
CH$NAME: Norethisterone / norethindrone
CH$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$LINK: CHEMSPIDER
5994
CH$LINK: COMPTOX
DTXSID9023380
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 24.366 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 287.1996
MS$FOCUSED_ION: PRECURSOR_M/Z 299.2006
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0a4i-1910000000-f3f4bbf8cfe62ee9f76d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0541 C6H7+ 1 79.0542 -1.84
81.0697 C6H9+ 1 81.0699 -1.83
83.049 C5H7O+ 1 83.0491 -1.99
91.0541 C7H7+ 1 91.0542 -1.8
93.0697 C7H9+ 1 93.0699 -1.91
95.0492 C6H7O+ 1 95.0491 1.14
95.0854 C7H11+ 1 95.0855 -1.68
97.0647 C6H9O+ 1 97.0648 -1.2
105.0697 C8H9+ 1 105.0699 -1.72
107.0489 C7H7O+ 1 107.0491 -1.88
107.0852 C8H11+ 1 107.0855 -2.6
109.0645 C7H9O+ 1 109.0648 -2.25
109.1008 C8H13+ 1 109.1012 -3.38
111.0802 C7H11O+ 1 111.0804 -1.99
115.0541 C9H7+ 1 115.0542 -0.77
117.0697 C9H9+ 1 117.0699 -1.84
119.0853 C9H11+ 1 119.0855 -1.92
121.0646 C8H9O+ 1 121.0648 -1.31
121.101 C9H13+ 1 121.1012 -1.76
123.0802 C8H11O+ 1 123.0804 -1.9
123.1167 C9H15+ 1 123.1168 -1.35
128.0621 C10H8+ 1 128.0621 0.3
129.0697 C10H9+ 1 129.0699 -1.03
130.0778 C10H10+ 1 130.0777 0.48
131.0853 C10H11+ 1 131.0855 -1.87
133.0644 C9H9O+ 1 133.0648 -2.63
133.101 C10H13+ 1 133.1012 -1.66
135.0802 C9H11O+ 1 135.0804 -1.97
135.1166 C10H15+ 1 135.1168 -1.36
137.0957 C9H13O+ 1 137.0961 -2.68
141.0695 C11H9+ 1 141.0699 -2.71
143.0853 C11H11+ 1 143.0855 -1.35
144.0933 C11H12+ 1 144.0934 -0.53
145.101 C11H13+ 1 145.1012 -1.4
147.0802 C10H11O+ 1 147.0804 -1.81
147.1164 C11H15+ 1 147.1168 -2.8
149.0959 C10H13O+ 1 149.0961 -1.24
155.0853 C12H11+ 1 155.0855 -1.4
156.0932 C12H12+ 1 156.0934 -1.14
157.1008 C12H13+ 1 157.1012 -2.15
159.0803 C11H11O+ 1 159.0804 -1.09
159.1167 C12H15+ 1 159.1168 -0.86
161.0958 C11H13O+ 1 161.0961 -1.53
161.1321 C12H17+ 1 161.1325 -2.24
163.1115 C11H15O+ 1 163.1117 -1.29
167.0854 C13H11+ 1 167.0855 -0.98
169.1011 C13H13+ 1 169.1012 -0.48
171.1165 C13H15+ 1 171.1168 -1.69
173.0955 C12H13O+ 1 173.0961 -3.17
173.1321 C13H17+ 1 173.1325 -2.16
175.1118 C12H15O+ 1 175.1117 0.12
181.1011 C14H13+ 1 181.1012 -0.53
182.1086 C14H14+ 1 182.109 -2.23
183.1165 C14H15+ 1 183.1168 -2
185.132 C14H17+ 1 185.1325 -2.6
187.1112 C13H15O+ 1 187.1117 -2.67
187.1475 C14H19+ 1 187.1481 -3.61
193.1004 C15H13+ 1 193.1012 -4.07
195.1168 C15H15+ 1 195.1168 -0.01
197.1323 C15H17+ 1 197.1325 -1.06
199.148 C15H19+ 1 199.1481 -0.48
201.1268 C14H17O+ 1 201.1274 -3.13
207.116 C16H15+ 1 207.1168 -3.77
209.1323 C16H17+ 1 209.1325 -0.62
211.1479 C16H19+ 1 211.1481 -1.23
213.1634 C16H21+ 1 213.1638 -1.75
221.1319 C17H17+ 1 221.1325 -2.58
223.1471 C17H19+ 1 223.1481 -4.77
225.1278 C16H17O+ 1 225.1274 1.72
229.1582 C16H21O+ 1 229.1587 -2.04
231.174 C16H23O+ 1 231.1743 -1.39
235.1488 C18H19+ 1 235.1481 2.94
239.1426 C17H19O+ 1 239.143 -1.71
239.1791 C18H23+ 1 239.1794 -1.43
253.1589 C18H21O+ 1 253.1587 0.82
263.1789 C20H23+ 1 263.1794 -2.14
281.1902 C20H25O+ 1 281.19 0.76
299.2007 C20H27O2+ 1 299.2006 0.45
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
79.0541 12859.3 119
81.0697 15780.1 146
83.049 31891.6 295
91.0541 22512.7 208
93.0697 17891.3 166
95.0492 1552.1 14
95.0854 9912 91
97.0647 3300.9 30
105.0697 30195 280
107.0489 11425.8 106
107.0852 11987.6 111
109.0645 107642.5 999
109.1008 8567.4 79
111.0802 2407.7 22
115.0541 3901.3 36
117.0697 19437.5 180
119.0853 36157.2 335
121.0646 3954.3 36
121.101 11769 109
123.0802 7276.1 67
123.1167 2667 24
128.0621 2085.9 19
129.0697 12093.5 112
130.0778 1842.3 17
131.0853 26296.3 244
133.0644 3312.1 30
133.101 10019.3 92
135.0802 19775.8 183
135.1166 4436.8 41
137.0957 2100.9 19
141.0695 3788.8 35
143.0853 21895.1 203
144.0933 1333.7 12
145.101 28775.4 267
147.0802 4683.2 43
147.1164 5958.6 55
149.0959 8419.2 78
155.0853 6272.6 58
156.0932 3859.1 35
157.1008 17681.5 164
159.0803 3862.9 35
159.1167 10419.1 96
161.0958 10061.1 93
161.1321 6536.4 60
163.1115 8233.3 76
167.0854 3840.4 35
169.1011 11329.4 105
171.1165 22011.2 204
173.0955 1603.5 14
173.1321 8054.4 74
175.1118 6400.3 59
181.1011 4891.2 45
182.1086 1495.2 13
183.1165 7082.4 65
185.132 8643.5 80
187.1112 2008.7 18
187.1475 1738.2 16
193.1004 2671.6 24
195.1168 4378.3 40
197.1323 4633.4 43
199.148 2471.1 22
201.1268 2620.4 24
207.116 3142.2 29
209.1323 2743.5 25
211.1479 4651.1 43
213.1634 11401.5 105
221.1319 3940.3 36
223.1471 5277.6 48
225.1278 1537.5 14
229.1582 1948.9 18
231.174 19739.3 183
235.1488 1830.8 16
239.1426 1317.2 12
239.1791 1335.6 12
253.1589 2399.1 22
263.1789 2273.4 21
281.1902 5255.1 48
299.2007 8173.1 75
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