ACCESSION: MSBNK-LCSB-LU065404
RECORD_TITLE: Cyclopamine; LC-ESI-QFT; MS2; CE: 60; 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 654
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8002
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8001
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Cyclopamine
CH$NAME: (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C27H41NO2
CH$EXACT_MASS: 411.3137
CH$SMILES: C[C@@H]1[C@@H]2NC[C@@H](C)C[C@H]2O[C@]11CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC2=C1C
CH$IUPAC: InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1
CH$LINK: CAS
4449-51-8
CH$LINK: CHEBI
4021
CH$LINK: KEGG
C10798
CH$LINK: PUBCHEM
CID:442972
CH$LINK: INCHIKEY
QASFUMOKHFSJGL-LAFRSMQTSA-N
CH$LINK: CHEMSPIDER
391275
AC$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 60
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$CHROMATOGRAPHY: RETENTION_TIME 15.350 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 412.321
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8414066.875
MS$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$SPLASH: splash10-0ce9-7900000000-cb7248b7befda8f01fbf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.23
53.0385 C4H5+ 1 53.0386 -0.93
53.9974 C2NO+ 1 53.9974 -0.56
54.0338 C3H4N+ 1 54.0338 0.06
55.0542 C4H7+ 1 55.0542 -0.04
56.0495 C3H6N+ 1 56.0495 1.12
57.0335 C3H5O+ 1 57.0335 -0.25
57.0699 C4H9+ 1 57.0699 0.54
58.0288 C2H4NO+ 1 58.0287 0.23
58.0651 C3H8N+ 1 58.0651 -0.25
65.0386 C5H5+ 1 65.0386 -0.14
67.0542 C5H7+ 1 67.0542 -0.47
68.0494 C4H6N+ 1 68.0495 -1.26
69.0334 C4H5O+ 1 69.0335 -0.98
69.0698 C5H9+ 1 69.0699 -0.55
70.0651 C4H8N+ 1 70.0651 -0.53
72.0444 C3H6NO+ 1 72.0444 -0.24
74.0963 C4H12N+ 1 74.0964 -1.23
77.0384 C6H5+ 1 77.0386 -2.12
79.0542 C6H7+ 1 79.0542 -0.21
80.0495 C5H6N+ 1 80.0495 -0.02
81.0572 C5H7N+ 1 81.0573 -0.7
81.0699 C6H9+ 1 81.0699 0.21
82.0651 C5H8N+ 1 82.0651 -0.18
83.0491 C5H7O+ 1 83.0491 -0.15
83.0855 C6H11+ 1 83.0855 -0.53
84.0808 C5H10N+ 1 84.0808 0.19
85.0648 C5H9O+ 1 85.0648 0.02
91.0542 C7H7+ 1 91.0542 0.02
92.0617 C7H8+ 1 92.0621 -3.86
93.0699 C7H9+ 1 93.0699 0.14
94.0651 C6H8N+ 1 94.0651 -0.13
94.0777 C7H10+ 1 94.0777 0.32
95.0491 C6H7O+ 1 95.0491 -0.86
95.0855 C7H11+ 1 95.0855 -0.15
96.0808 C6H10N+ 1 96.0808 -0.17
97.0648 C6H9O+ 1 97.0648 -0.4
97.101 C7H13+ 1 97.1012 -1.83
98.0964 C6H12N+ 1 98.0964 -0.19
99.0804 C6H11O+ 1 99.0804 -0.03
100.0757 C5H10NO+ 1 100.0757 -0.2
102.0913 C5H12NO+ 1 102.0913 0.02
103.0542 C8H7+ 1 103.0542 0.22
105.0699 C8H9+ 1 105.0699 0.36
107.0855 C8H11+ 1 107.0855 0.07
109.1012 C8H13+ 1 109.1012 0.28
110.0964 C7H12N+ 1 110.0964 -0.36
111.0804 C7H11O+ 1 111.0804 -0.13
112.0757 C6H10NO+ 1 112.0757 -0.07
112.112 C7H14N+ 1 112.1121 -0.56
114.0914 C6H12NO+ 1 114.0913 0.13
115.0542 C9H7+ 1 115.0542 0.18
116.0619 C9H8+ 1 116.0621 -1.16
117.0699 C9H9+ 1 117.0699 -0.01
119.0856 C9H11+ 1 119.0855 0.31
121.0647 C8H9O+ 1 121.0648 -0.56
121.1012 C9H13+ 1 121.1012 0
123.0805 C8H11O+ 1 123.0804 0.14
123.1167 C9H15+ 1 123.1168 -1.42
124.1121 C8H14N+ 1 124.1121 -0.19
125.0961 C8H13O+ 1 125.0961 0.2
126.1278 C8H16N+ 1 126.1277 0.24
128.0619 C10H8+ 1 128.0621 -1.25
129.0698 C10H9+ 1 129.0699 -0.27
130.0777 C10H10+ 1 130.0777 0.11
131.0855 C10H11+ 1 131.0855 0.13
132.0932 C10H12+ 1 132.0934 -1.35
133.1012 C10H13+ 1 133.1012 0.06
135.0805 C9H11O+ 1 135.0804 0.16
135.1167 C10H15+ 1 135.1168 -0.69
137.0961 C9H13O+ 1 137.0961 -0.13
140.107 C8H14NO+ 1 140.107 -0.16
141.0698 C11H9+ 1 141.0699 -0.24
142.0777 C11H10+ 1 142.0777 0
143.0856 C11H11+ 1 143.0855 0.34
144.0932 C11H12+ 1 144.0934 -0.71
145.1012 C11H13+ 1 145.1012 0.05
146.1089 C11H14+ 1 146.109 -0.77
147.1168 C11H15+ 1 147.1168 -0.01
148.1121 C10H14N+ 1 148.1121 -0.08
149.0962 C10H13O+ 1 149.0961 0.49
149.1322 C11H17+ 1 149.1325 -1.71
150.1276 C10H16N+ 1 150.1277 -0.55
151.1116 C10H15O+ 1 151.1117 -0.79
153.0705 C12H9+ 1 153.0699 3.88
154.0777 C12H10+ 1 154.0777 0.11
155.0855 C12H11+ 1 155.0855 -0.16
156.0934 C12H12+ 1 156.0934 0.05
157.1012 C12H13+ 1 157.1012 0.08
158.1089 C12H14+ 1 158.109 -0.48
159.1168 C12H15+ 1 159.1168 0.12
161.0959 C11H13O+ 1 161.0961 -1.21
161.1324 C12H17+ 1 161.1325 -0.32
162.128 C11H16N+ 1 162.1277 1.6
163.1119 C11H15O+ 1 163.1117 1.09
164.1433 C11H18N+ 1 164.1434 -0.52
165.0701 C13H9+ 1 165.0699 1.23
166.0772 C13H10+ 1 166.0777 -3.26
167.0853 C13H11+ 1 167.0855 -1.4
168.0936 C13H12+ 1 168.0934 1.44
169.1012 C13H13+ 1 169.1012 0.19
170.1088 C13H14+ 1 170.109 -1.05
171.1168 C13H15+ 1 171.1168 -0.22
173.1325 C13H17+ 1 173.1325 0.08
175.1116 C12H15O+ 1 175.1117 -0.54
175.148 C13H19+ 1 175.1481 -0.94
176.1433 C12H18N+ 1 176.1434 -0.64
177.1274 C12H17O+ 1 177.1274 0.01
179.0851 C14H11+ 1 179.0855 -2.49
180.0933 C14H12+ 1 180.0934 -0.42
181.1011 C14H13+ 1 181.1012 -0.49
182.1089 C14H14+ 1 182.109 -0.47
183.1169 C14H15+ 1 183.1168 0.14
184.1247 C14H16+ 1 184.1247 0.15
185.1326 C14H17+ 1 185.1325 0.5
187.1479 C14H19+ 1 187.1481 -1.26
189.1273 C13H17O+ 1 189.1274 -0.59
193.1013 C15H13+ 1 193.1012 0.8
194.1088 C15H14+ 1 194.109 -1.23
195.1169 C15H15+ 1 195.1168 0.13
196.1246 C15H16+ 1 196.1247 -0.23
197.1325 C15H17+ 1 197.1325 0.1
198.1401 C15H18+ 1 198.1403 -0.88
199.1481 C15H19+ 1 199.1481 -0.08
201.1634 C15H21+ 1 201.1638 -2
206.1092 C16H14+ 1 206.109 0.91
207.1168 C16H15+ 1 207.1168 -0.25
208.1243 C16H16+ 1 208.1247 -1.84
209.1325 C16H17+ 1 209.1325 0.24
210.1405 C16H18+ 1 210.1403 1.07
211.1481 C16H19+ 1 211.1481 0.08
213.1637 C16H21+ 1 213.1638 -0.23
219.1173 C17H15+ 1 219.1168 1.95
221.1325 C17H17+ 1 221.1325 0.26
222.14 C17H18+ 1 222.1403 -1.5
223.1483 C17H19+ 1 223.1481 0.93
224.1559 C17H20+ 1 224.156 -0.07
225.1636 C17H21+ 1 225.1638 -0.65
227.142 C16H19O+ 1 227.143 -4.45
227.179 C17H23+ 1 227.1794 -2.07
229.1594 C16H21O+ 1 229.1587 3.17
233.1327 C18H17+ 1 233.1325 0.81
235.1481 C18H19+ 1 235.1481 0.08
236.1554 C18H20+ 1 236.156 -2.29
237.164 C18H21+ 1 237.1638 0.9
239.1791 C18H23+ 1 239.1794 -1.23
247.1481 C19H19+ 1 247.1481 -0.28
249.1637 C19H21+ 1 249.1638 -0.41
250.1709 C19H22+ 1 250.1716 -2.65
251.1792 C19H23+ 1 251.1794 -0.79
253.1949 C19H25+ 1 253.1951 -0.56
264.1868 C20H24+ 1 264.1873 -1.88
279.2111 C21H27+ 1 279.2107 1.39
281.1899 C20H25O+ 1 281.19 -0.4
281.2257 C21H29+ 1 281.2264 -2.49
287.2011 C19H27O2+ 1 287.2006 1.76
289.1946 C22H25+ 1 289.1951 -1.56
295.2048 C21H27O+ 1 295.2056 -2.96
321.2212 C23H29O+ 1 321.2213 -0.38
394.31 C27H40NO+ 1 394.3104 -1.24
412.3223 C27H42NO2+ 1 412.321 3.02
PK$NUM_PEAK: 161
PK$PEAK: m/z int. rel.int.
53.0022 14833 10
53.0385 15875.5 10
53.9974 3103.9 2
54.0338 3433.6 2
55.0542 110121.1 74
56.0495 13017.3 8
57.0335 8340.7 5
57.0699 81942.6 55
58.0288 9299.5 6
58.0651 13777.5 9
65.0386 39902 27
67.0542 1473023.2 999
68.0494 13228.3 8
69.0334 19753 13
69.0698 74344.4 50
70.0651 125914.2 85
72.0444 24102.9 16
74.0963 3953.1 2
77.0384 3514.8 2
79.0542 162252.9 110
80.0495 18636.9 12
81.0572 40017.2 27
81.0699 501621.5 340
82.0651 29526.7 20
83.0491 72681.4 49
83.0855 9851 6
84.0808 778104.4 527
85.0648 473720 321
91.0542 129402 87
92.0617 3303.3 2
93.0699 163363.3 110
94.0651 19046.2 12
94.0777 6358 4
95.0491 17836.9 12
95.0855 86683.6 58
96.0808 161841.4 109
97.0648 11073.9 7
97.101 3858.8 2
98.0964 55129.7 37
99.0804 7629.8 5
100.0757 19279.5 13
102.0913 86080.6 58
103.0542 5971.1 4
105.0699 247541.8 167
107.0855 193744.2 131
109.1012 1035976.6 702
110.0964 30861 20
111.0804 5477.4 3
112.0757 85669.3 58
112.112 10433.6 7
114.0914 1009379.6 684
115.0542 9289.6 6
116.0619 3268.4 2
117.0699 95030.6 64
119.0856 167594.6 113
121.0647 7851.1 5
121.1012 83886.3 56
123.0805 14909.2 10
123.1167 7131.6 4
124.1121 42777 29
125.0961 11542.8 7
126.1278 86434.1 58
128.0619 19377 13
129.0698 48144.6 32
130.0777 22375.6 15
131.0855 127019 86
132.0932 3068.7 2
133.1012 283225.3 192
135.0805 3430.8 2
135.1167 41443.2 28
137.0961 6589.9 4
140.107 49168.3 33
141.0698 22015.4 14
142.0777 55352.9 37
143.0856 125945 85
144.0932 21936.1 14
145.1012 314029.2 212
146.1089 2894.9 1
147.1168 58719.5 39
148.1121 9651.4 6
149.0962 5657.3 3
149.1322 8844.7 5
150.1276 9364.2 6
151.1116 9873.5 6
153.0705 3922.9 2
154.0777 4491.6 3
155.0855 63340.5 42
156.0934 34790 23
157.1012 381472.9 258
158.1089 18737.6 12
159.1168 233988.7 158
161.0959 7912.6 5
161.1324 57455.1 38
162.128 4219 2
163.1119 12480.7 8
164.1433 3750.1 2
165.0701 6310.6 4
166.0772 3394.5 2
167.0853 15270.2 10
168.0936 15469.1 10
169.1012 73224.3 49
170.1088 17658.6 11
171.1168 181874.4 123
173.1325 73900.2 50
175.1116 12043.3 8
175.148 4953.4 3
176.1433 4414.7 2
177.1274 4628.6 3
179.0851 10083.1 6
180.0933 7575.2 5
181.1011 27001.2 18
182.1089 21531.6 14
183.1169 66152.3 44
184.1247 17096.3 11
185.1326 58044.1 39
187.1479 13597 9
189.1273 5859.2 3
193.1013 13455.6 9
194.1088 11087.7 7
195.1169 51603.6 34
196.1246 18017.3 12
197.1325 64431.4 43
198.1401 7758.8 5
199.1481 25526.8 17
201.1634 4446.2 3
206.1092 3204.3 2
207.1168 12750.8 8
208.1243 7288.3 4
209.1325 39730 26
210.1405 5389.4 3
211.1481 45977.2 31
213.1637 70705.3 47
219.1173 3577.8 2
221.1325 15349.8 10
222.14 6473.3 4
223.1483 19883.2 13
224.1559 4626.1 3
225.1636 11024.6 7
227.142 4487.7 3
227.179 5891.9 3
229.1594 3262.6 2
233.1327 6219.7 4
235.1481 13673.6 9
236.1554 6262.9 4
237.164 16999.4 11
239.1791 10155.3 6
247.1481 6386.5 4
249.1637 11679.4 7
250.1709 4274.6 2
251.1792 12178.1 8
253.1949 12964.1 8
264.1868 8334.6 5
279.2111 12695.7 8
281.1899 5812.9 3
281.2257 4873.4 3
287.2011 3258.3 2
289.1946 4303.3 2
295.2048 5915.2 4
321.2212 16009.4 10
394.31 6574.8 4
412.3223 5640.8 3
//
