ACCESSION: MSBNK-LCSB-LU065405
RECORD_TITLE: Cyclopamine; LC-ESI-QFT; MS2; CE: 75; 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 7995
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7993
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 8210137.375
MS$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$SPLASH: splash10-067i-9700000000-b29d4ca6bb5ae90d84e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.02
53.0386 C4H5+ 1 53.0386 -0.36
53.9974 C2NO+ 1 53.9974 -0.98
54.0338 C3H4N+ 1 54.0338 -0.5
55.0179 C3H3O+ 1 55.0178 0.39
55.0542 C4H7+ 1 55.0542 0.1
56.0495 C3H6N+ 1 56.0495 0.44
57.0335 C3H5O+ 1 57.0335 0.35
57.0699 C4H9+ 1 57.0699 -0.26
58.0287 C2H4NO+ 1 58.0287 -0.37
58.065 C3H8N+ 1 58.0651 -2.28
65.0385 C5H5+ 1 65.0386 -0.49
67.0542 C5H7+ 1 67.0542 -0.47
68.0494 C4H6N+ 1 68.0495 -0.81
69.0334 C4H5O+ 1 69.0335 -0.98
69.0573 C4H7N+ 1 69.0573 -0.62
69.0698 C5H9+ 1 69.0699 -0.44
70.0651 C4H8N+ 1 70.0651 -0.42
72.0444 C3H6NO+ 1 72.0444 -0.34
74.0964 C4H12N+ 1 74.0964 -0.82
77.0384 C6H5+ 1 77.0386 -2.71
79.0542 C6H7+ 1 79.0542 -0.11
80.0495 C5H6N+ 1 80.0495 -0.12
80.062 C6H8+ 1 80.0621 -0.15
81.0574 C5H7N+ 1 81.0573 1
81.0699 C6H9+ 1 81.0699 -0.08
82.0651 C5H8N+ 1 82.0651 -0.55
83.0491 C5H7O+ 1 83.0491 -0.52
83.0854 C6H11+ 1 83.0855 -1.17
84.0808 C5H10N+ 1 84.0808 0.1
85.0648 C5H9O+ 1 85.0648 -0.16
91.0542 C7H7+ 1 91.0542 0.02
93.0699 C7H9+ 1 93.0699 0.3
94.0652 C6H8N+ 1 94.0651 0.43
94.0778 C7H10+ 1 94.0777 1.05
95.0491 C6H7O+ 1 95.0491 0.02
95.0855 C7H11+ 1 95.0855 0.09
96.0808 C6H10N+ 1 96.0808 -0.01
97.0649 C6H9O+ 1 97.0648 0.93
98.0964 C6H12N+ 1 98.0964 -0.04
100.0756 C5H10NO+ 1 100.0757 -1.27
102.0914 C5H12NO+ 1 102.0913 0.24
103.0542 C8H7+ 1 103.0542 -0.38
105.0699 C8H9+ 1 105.0699 0.21
107.0855 C8H11+ 1 107.0855 -0.01
109.065 C7H9O+ 1 109.0648 1.61
109.1012 C8H13+ 1 109.1012 0.07
110.0963 C7H12N+ 1 110.0964 -0.84
112.0757 C6H10NO+ 1 112.0757 -0.07
112.112 C7H14N+ 1 112.1121 -0.35
114.0913 C6H12NO+ 1 114.0913 0.07
115.0541 C9H7+ 1 115.0542 -0.68
116.062 C9H8+ 1 116.0621 -0.51
117.0699 C9H9+ 1 117.0699 0.06
118.0777 C9H10+ 1 118.0777 0.28
119.0856 C9H11+ 1 119.0855 0.25
121.0648 C8H9O+ 1 121.0648 0.45
121.1012 C9H13+ 1 121.1012 -0.13
123.0805 C8H11O+ 1 123.0804 0.14
123.117 C9H15+ 1 123.1168 1.24
124.112 C8H14N+ 1 124.1121 -0.49
125.0961 C8H13O+ 1 125.0961 0.32
126.1278 C8H16N+ 1 126.1277 0.72
128.062 C10H8+ 1 128.0621 -0.05
129.0698 C10H9+ 1 129.0699 -0.38
130.0777 C10H10+ 1 130.0777 -0.13
131.0855 C10H11+ 1 131.0855 0.01
132.093 C10H12+ 1 132.0934 -2.85
133.1012 C10H13+ 1 133.1012 -0.17
135.0804 C9H11O+ 1 135.0804 -0.63
135.1169 C10H15+ 1 135.1168 0.55
140.107 C8H14NO+ 1 140.107 0.17
141.0698 C11H9+ 1 141.0699 -0.24
142.0777 C11H10+ 1 142.0777 0.21
143.0855 C11H11+ 1 143.0855 0.12
144.0934 C11H12+ 1 144.0934 0.25
145.1012 C11H13+ 1 145.1012 0.16
146.1092 C11H14+ 1 146.109 1.32
147.1168 C11H15+ 1 147.1168 -0.01
148.1121 C10H14N+ 1 148.1121 0.33
150.1276 C10H16N+ 1 150.1277 -1.16
153.0698 C12H9+ 1 153.0699 -0.61
154.0777 C12H10+ 1 154.0777 -0.19
155.0855 C12H11+ 1 155.0855 -0.16
156.0934 C12H12+ 1 156.0934 0.25
157.1012 C12H13+ 1 157.1012 -0.02
158.109 C12H14+ 1 158.109 0.19
159.1168 C12H15+ 1 159.1168 -0.07
161.0962 C11H13O+ 1 161.0961 0.59
161.1324 C12H17+ 1 161.1325 -0.22
162.1279 C11H16N+ 1 162.1277 1.13
164.1436 C11H18N+ 1 164.1434 1.62
165.07 C13H9+ 1 165.0699 1.05
166.0778 C13H10+ 1 166.0777 0.78
167.0855 C13H11+ 1 167.0855 0.06
168.0934 C13H12+ 1 168.0934 0.45
169.1012 C13H13+ 1 169.1012 0.28
170.1091 C13H14+ 1 170.109 0.39
171.1168 C13H15+ 1 171.1168 -0.31
173.1324 C13H17+ 1 173.1325 -0.19
176.1434 C12H18N+ 1 176.1434 0.22
178.0778 C14H10+ 1 178.0777 0.4
179.0855 C14H11+ 1 179.0855 -0.01
180.0934 C14H12+ 1 180.0934 0.43
181.1011 C14H13+ 1 181.1012 -0.4
182.1092 C14H14+ 1 182.109 1.04
183.1169 C14H15+ 1 183.1168 0.22
184.1248 C14H16+ 1 184.1247 0.57
185.1326 C14H17+ 1 185.1325 0.75
187.1484 C14H19+ 1 187.1481 1.51
191.0853 C15H11+ 1 191.0855 -1.16
192.0931 C15H12+ 1 192.0934 -1.21
193.1011 C15H13+ 1 193.1012 -0.39
194.1092 C15H14+ 1 194.109 0.82
195.1169 C15H15+ 1 195.1168 0.6
196.1251 C15H16+ 1 196.1247 2.49
197.1325 C15H17+ 1 197.1325 0.26
198.1403 C15H18+ 1 198.1403 0.2
199.1481 C15H19+ 1 199.1481 -0.23
205.1008 C16H13+ 1 205.1012 -1.95
206.1092 C16H14+ 1 206.109 0.98
207.1171 C16H15+ 1 207.1168 1.44
208.1246 C16H16+ 1 208.1247 -0.15
209.1323 C16H17+ 1 209.1325 -0.63
210.1406 C16H18+ 1 210.1403 1.43
211.1479 C16H19+ 1 211.1481 -0.86
213.1637 C16H21+ 1 213.1638 -0.23
217.1024 C17H13+ 1 217.1012 5.57
219.1165 C17H15+ 1 219.1168 -1.6
221.1323 C17H17+ 1 221.1325 -0.98
222.1405 C17H18+ 1 222.1403 0.77
223.148 C17H19+ 1 223.1481 -0.44
224.1553 C17H20+ 1 224.156 -2.72
225.1644 C17H21+ 1 225.1638 2.6
233.1323 C18H17+ 1 233.1325 -0.69
235.148 C18H19+ 1 235.1481 -0.51
236.1557 C18H20+ 1 236.156 -1
237.164 C18H21+ 1 237.1638 0.96
249.1638 C19H21+ 1 249.1638 0.02
264.1869 C20H24+ 1 264.1873 -1.3
275.1789 C21H23+ 1 275.1794 -1.88
PK$NUM_PEAK: 141
PK$PEAK: m/z int. rel.int.
53.0022 36837 23
53.0386 36160.2 22
53.9974 2832.3 1
54.0338 12511.5 7
55.0179 12150 7
55.0542 202719.3 127
56.0495 18849.9 11
57.0335 12767.1 8
57.0699 123190.7 77
58.0287 13099.5 8
58.065 14141.6 8
65.0385 80721.9 50
67.0542 1588999 999
68.0494 26495.1 16
69.0334 17822.4 11
69.0573 6914.5 4
69.0698 93829.7 58
70.0651 120714.3 75
72.0444 36344.3 22
74.0964 4386 2
77.0384 5853.6 3
79.0542 297599.3 187
80.0495 54333.4 34
80.062 7440.5 4
81.0574 71287.9 44
81.0699 550907.9 346
82.0651 33923.5 21
83.0491 58154.8 36
83.0854 8303.9 5
84.0808 584949.6 367
85.0648 317720.2 199
91.0542 268608.6 168
93.0699 150309 94
94.0652 26417.7 16
94.0778 13595.4 8
95.0491 45852.9 28
95.0855 62641.7 39
96.0808 163393 102
97.0649 9558.1 6
98.0964 30407.3 19
100.0756 4550.1 2
102.0914 18394.6 11
103.0542 17368 10
105.0699 415035.1 260
107.0855 172682.3 108
109.065 22697.1 14
109.1012 343717.9 216
110.0963 19365.1 12
112.0757 44942.9 28
112.112 6873.8 4
114.0913 494412.7 310
115.0541 35249.4 22
116.062 10443.4 6
117.0699 153719.9 96
118.0777 7168.2 4
119.0856 169530.6 106
121.0648 7021.4 4
121.1012 51007.6 32
123.0805 11634.5 7
123.117 3533.2 2
124.112 22970.6 14
125.0961 3480.9 2
126.1278 8408.5 5
128.062 66683.8 41
129.0698 123137.7 77
130.0777 69950.5 43
131.0855 162042.8 101
132.093 3641.5 2
133.1012 160167.7 100
135.0804 3778.6 2
135.1169 17360.1 10
140.107 22644.9 14
141.0698 60675.8 38
142.0777 167074.8 105
143.0855 155089.8 97
144.0934 49168.7 30
145.1012 194962.9 122
146.1092 4172.5 2
147.1168 23034.7 14
148.1121 9415.6 5
150.1276 4217.9 2
153.0698 16495.5 10
154.0777 15954.2 10
155.0855 87096.2 54
156.0934 81624.2 51
157.1012 238342 149
158.109 19302.8 12
159.1168 104395.2 65
161.0962 5186.5 3
161.1324 11457 7
162.1279 5446.1 3
164.1436 2701.4 1
165.07 19174.3 12
166.0778 9218.7 5
167.0855 35344.4 22
168.0934 34004.2 21
169.1012 73822.3 46
170.1091 24477.7 15
171.1168 101489.1 63
173.1324 28818.3 18
176.1434 3962.3 2
178.0778 6080.7 3
179.0855 22141.8 13
180.0934 19675.8 12
181.1011 44798.7 28
182.1092 29041.3 18
183.1169 46041.7 28
184.1248 10986.6 6
185.1326 27848.4 17
187.1484 3263.2 2
191.0853 4099.2 2
192.0931 6753 4
193.1011 23493.7 14
194.1092 17227.5 10
195.1169 35470.7 22
196.1251 14008.9 8
197.1325 28462.6 17
198.1403 5480 3
199.1481 5303.6 3
205.1008 6431.4 4
206.1092 5777.8 3
207.1171 19194.9 12
208.1246 10698.4 6
209.1323 26365.4 16
210.1406 5694 3
211.1479 12480 7
213.1637 6767 4
217.1024 3266.6 2
219.1165 6361.3 3
221.1323 12914.7 8
222.1405 8483.3 5
223.148 12065 7
224.1553 2785.1 1
225.1644 4929.8 3
233.1323 3746.2 2
235.148 9992.9 6
236.1557 2683.1 1
237.164 5848.1 3
249.1638 10134.7 6
264.1869 3584.5 2
275.1789 3774.4 2
//
