ACCESSION: MSBNK-LCSB-LU068603
RECORD_TITLE: Spirotetramat; LC-ESI-QFT; MS2; CE: 45; 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 686
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 9319
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9318
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Spirotetramat
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H27NO5
CH$EXACT_MASS: 373.1889
CH$SMILES: CCOC(=O)OC1=C(C(=O)N[C@@]11CC[C@@H](CC1)OC)C1=C(C)C=CC(C)=C1
CH$IUPAC: InChI=1S/C21H27NO5/c1-5-26-20(24)27-18-17(16-12-13(2)6-7-14(16)3)19(23)22-21(18)10-8-15(25-4)9-11-21/h6-7,12,15H,5,8-11H2,1-4H3,(H,22,23)/t15-,21+
CH$LINK: CAS
203313-25-1
CH$LINK: CHEBI
81975
CH$LINK: KEGG
C18807
CH$LINK: INCHIKEY
CLSVJBIHYWPGQY-GGYDESQDSA-N
CH$LINK: CHEMSPIDER
11677347
AC$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 45
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$CHROMATOGRAPHY: RETENTION_TIME 17.784 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 374.1962
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 20500656.84375
MS$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$SPLASH: splash10-014i-0390000000-8884337f8dacd2280b91
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -0.3
55.0542 C4H7+ 1 55.0542 -0.18
57.0698 C4H9+ 1 57.0699 -1.2
67.0542 C5H7+ 1 67.0542 -0.47
69.0333 C4H5O+ 1 69.0335 -2.2
79.0542 C6H7+ 1 79.0542 -0.69
81.0333 C5H5O+ 1 81.0335 -2.32
81.0699 C6H9+ 1 81.0699 0.4
82.0651 C5H8N+ 1 82.0651 -0.73
91.0542 C7H7+ 1 91.0542 -0.57
93.0698 C7H9+ 1 93.0699 -0.68
95.0491 C6H7O+ 1 95.0491 -0.7
95.0854 C7H11+ 1 95.0855 -0.87
96.0807 C6H10N+ 1 96.0808 -0.41
105.0698 C8H9+ 1 105.0699 -0.52
106.065 C7H8N+ 1 106.0651 -0.88
107.0491 C7H7O+ 1 107.0491 -0.07
107.0854 C8H11+ 1 107.0855 -1.07
108.0809 C7H10N+ 1 108.0808 0.76
115.054 C9H7+ 1 115.0542 -2.14
117.0698 C9H9+ 1 117.0699 -0.4
119.0491 C8H7O+ 1 119.0491 0
119.0855 C9H11+ 1 119.0855 -0.2
121.0648 C8H9O+ 1 121.0648 0.38
121.1011 C9H13+ 1 121.1012 -0.69
124.0757 C7H10NO+ 1 124.0757 -0.06
129.0698 C10H9+ 1 129.0699 -0.74
130.0776 C10H10+ 1 130.0777 -0.6
131.0855 C10H11+ 1 131.0855 0.13
133.0646 C9H9O+ 1 133.0648 -1.14
133.1011 C10H13+ 1 133.1012 -0.63
136.0758 C8H10NO+ 1 136.0757 0.54
141.07 C11H9+ 1 141.0699 0.84
142.078 C11H10+ 1 142.0777 1.93
142.0863 C7H12NO2+ 1 142.0863 0.26
143.0856 C11H11+ 1 143.0855 0.23
145.0647 C10H9O+ 1 145.0648 -0.52
145.1011 C11H13+ 1 145.1012 -0.26
146.0599 C9H8NO+ 1 146.06 -0.9
146.0727 C10H10O+ 1 146.0726 0.86
147.0803 C10H11O+ 1 147.0804 -0.68
147.1168 C11H15+ 1 147.1168 -0.43
155.0855 C12H11+ 1 155.0855 -0.36
156.0933 C12H12+ 1 156.0934 -0.34
157.0646 C11H9O+ 1 157.0648 -1.42
157.1012 C12H13+ 1 157.1012 0.08
158.0726 C11H10O+ 1 158.0726 0.15
159.0804 C11H11O+ 1 159.0804 -0.21
159.1169 C12H15+ 1 159.1168 0.31
160.1121 C11H14N+ 1 160.1121 0.44
161.0961 C11H13O+ 1 161.0961 -0.17
164.0706 C9H10NO2+ 1 164.0706 -0.13
165.0696 C13H9+ 1 165.0699 -1.54
167.0854 C13H11+ 1 167.0855 -0.76
168.093 C13H12+ 1 168.0934 -1.91
169.1011 C13H13+ 1 169.1012 -0.35
171.0806 C12H11O+ 1 171.0804 1.16
171.1168 C13H15+ 1 171.1168 -0.05
172.112 C12H14N+ 1 172.1121 -0.37
173.0597 C11H9O2+ 1 173.0597 0.09
173.096 C12H13O+ 1 173.0961 -0.32
174.0917 C11H12NO+ 1 174.0913 2.35
175.1116 C12H15O+ 1 175.1117 -0.89
179.0856 C14H11+ 1 179.0855 0.24
180.0934 C14H12+ 1 180.0934 0.43
181.1012 C14H13+ 1 181.1012 -0.07
182.1089 C14H14+ 1 182.109 -0.38
183.0804 C13H11O+ 1 183.0804 -0.15
183.1169 C14H15+ 1 183.1168 0.22
185.0962 C13H13O+ 1 185.0961 0.38
185.1322 C14H17+ 1 185.1325 -1.64
186.0908 C12H12NO+ 2 186.0913 -3.03
187.0755 C12H11O2+ 1 187.0754 0.55
187.1116 C13H15O+ 1 187.1117 -0.81
188.1071 C12H14NO+ 2 188.107 0.61
190.0863 C11H12NO2+ 2 190.0863 0.05
192.0936 C15H12+ 1 192.0934 1.33
193.1013 C15H13+ 1 193.1012 0.72
194.0563 C10H10O4+ 1 194.0574 -5.68
194.1092 C15H14+ 1 194.109 0.97
195.1171 C15H15+ 1 195.1168 1.3
196.0758 C13H10NO+ 2 196.0757 0.37
196.1246 C15H16+ 1 196.1247 -0.08
197.0967 C14H13O+ 1 197.0961 3.09
197.1325 C15H17+ 1 197.1325 -0.05
198.0911 C13H12NO+ 2 198.0913 -1.05
199.0754 C13H11O2+ 1 199.0754 0.08
199.1118 C14H15O+ 1 199.1117 0.12
199.1479 C15H19+ 1 199.1481 -0.92
200.107 C13H14NO+ 2 200.107 -0.08
200.1432 C14H18N+ 2 200.1434 -0.73
201.08 C12H11NO2+ 1 201.0784 7.66
201.091 C13H13O2+ 1 201.091 -0.1
206.1089 C16H14+ 1 206.109 -0.72
207.1168 C16H15+ 1 207.1168 -0.03
208.1247 C16H16+ 1 208.1247 0.36
209.1325 C16H17+ 1 209.1325 0.17
210.0911 C14H12NO+ 2 210.0913 -0.99
210.1039 C15H14O+ 1 210.1039 -0.27
211.0755 C14H11O2+ 1 211.0754 0.74
211.1113 C15H15O+ 1 211.1117 -2.27
211.1482 C16H19+ 1 211.1481 0.37
214.0862 C13H12NO2+ 2 214.0863 -0.03
214.159 C15H20N+ 2 214.159 -0.11
215.0942 C13H13NO2+ 2 215.0941 0.7
216.1018 C13H14NO2+ 2 216.1019 -0.33
222.0873 C12H14O4+ 1 222.0887 -6.01
224.1194 C16H16O+ 1 224.1196 -0.64
224.1432 C16H18N+ 2 224.1434 -0.8
225.1273 C16H17O+ 1 225.1274 -0.27
225.1635 C17H21+ 1 225.1638 -1.06
227.1428 C16H19O+ 1 227.143 -1.23
228.1017 C14H14NO2+ 2 228.1019 -0.74
228.1377 C15H18NO+ 2 228.1383 -2.52
229.1095 C14H15NO2+ 2 229.1097 -1.11
234.1277 C17H16N+ 2 234.1277 -0.2
235.1116 C17H15O+ 1 235.1117 -0.47
235.1483 C18H19+ 1 235.1481 0.53
237.1145 C16H15NO+ 2 237.1148 -1.24
242.0813 C14H12NO3+ 1 242.0812 0.55
242.1173 C15H16NO2+ 2 242.1176 -0.87
242.1537 C16H20NO+ 2 242.1539 -0.91
242.1907 C17H24N+ 2 242.1903 1.39
244.1332 C15H18NO2+ 2 244.1332 -0.2
251.1304 C17H17NO+ 2 251.1305 -0.2
252.1382 C17H18NO+ 2 252.1383 -0.3
253.1222 C17H17O2+ 1 253.1223 -0.43
253.1581 C18H21O+ 1 253.1587 -2.22
254.1178 C16H16NO2+ 2 254.1176 0.86
256.1329 C16H18NO2+ 2 256.1332 -1.19
268.1332 C17H18NO2+ 2 268.1332 0.01
269.1404 C17H19NO2+ 2 269.141 -2.41
270.1487 C17H20NO2+ 2 270.1489 -0.52
280.1696 C19H22NO+ 2 280.1696 0.08
281.1521 C19H21O2+ 1 281.1536 -5.37
286.144 C17H20NO3+ 1 286.1438 0.77
298.1801 C19H24NO2+ 2 298.1802 -0.23
302.1751 C18H24NO3+ 1 302.1751 -0.04
330.2064 C20H28NO3+ 1 330.2064 0.23
PK$NUM_PEAK: 139
PK$PEAK: m/z int. rel.int.
55.0178 10751.4 2
55.0542 7649.7 1
57.0698 11119.4 2
67.0542 61145.2 11
69.0333 10851.1 2
79.0542 35379.1 6
81.0333 8200.2 1
81.0699 35712.3 6
82.0651 6305.8 1
91.0542 77797.6 15
93.0698 13212.4 2
95.0491 12457.5 2
95.0854 5218.2 1
96.0807 119126.2 22
105.0698 37452.9 7
106.065 5995.5 1
107.0491 13314.8 2
107.0854 9885.6 1
108.0809 10640.6 2
115.054 20685.7 3
117.0698 340088.7 65
119.0491 20216.4 3
119.0855 239142.5 46
121.0648 6718.2 1
121.1011 7546 1
124.0757 72018.9 13
129.0698 33843.8 6
130.0776 7668.9 1
131.0855 64318.3 12
133.0646 31299.1 6
133.1011 22341.1 4
136.0758 78714 15
141.07 6869.8 1
142.078 5191.1 1
142.0863 5506 1
143.0856 154123.1 29
145.0647 118121.5 22
145.1011 373206.7 71
146.0599 15448.8 2
146.0727 6605.5 1
147.0803 70798.5 13
147.1168 99126.4 19
155.0855 269750.6 52
156.0933 15384.5 2
157.0646 9162.5 1
157.1012 70638.8 13
158.0726 22517.6 4
159.0804 43038.3 8
159.1169 35635.2 6
160.1121 19095.4 3
161.0961 9397.1 1
164.0706 13150.5 2
165.0696 5191.1 1
167.0854 16303.3 3
168.093 7785.2 1
169.1011 80848.2 15
171.0806 45148 8
171.1168 70220.8 13
172.112 20490.5 3
173.0597 481381.2 92
173.096 199115 38
174.0917 7009.5 1
175.1116 13304.4 2
179.0856 19481.9 3
180.0934 5902.9 1
181.1012 72713.9 14
182.1089 46130.5 8
183.0804 20289.9 3
183.1169 162740.7 31
185.0962 13937.3 2
185.1322 10845.6 2
186.0908 5322.5 1
187.0755 14655.3 2
187.1116 8992.2 1
188.1071 40144.4 7
190.0863 29102.4 5
192.0936 36924.8 7
193.1013 10535.4 2
194.0563 17210.2 3
194.1092 24484.9 4
195.1171 26772.8 5
196.0758 53016 10
196.1246 28713.2 5
197.0967 14907.1 2
197.1325 293492.8 56
198.0911 11165.8 2
199.0754 18274.6 3
199.1118 11337.2 2
199.1479 24874.8 4
200.107 34702.4 6
200.1432 6038.2 1
201.08 6747.8 1
201.091 84131.8 16
206.1089 8401.4 1
207.1168 123563 23
208.1247 5447.9 1
209.1325 35541.5 6
210.0911 8653 1
210.1039 28938.9 5
211.0755 16241.3 3
211.1113 5897 1
211.1482 18967.6 3
214.0862 68668.3 13
214.159 61137.8 11
215.0942 12658.6 2
216.1018 5180779 999
222.0873 9617.7 1
224.1194 15575.2 3
224.1432 22395.7 4
225.1273 206207.2 39
225.1635 35363.1 6
227.1428 14075.1 2
228.1017 53290.3 10
228.1377 14245.1 2
229.1095 7792.2 1
234.1277 9911.6 1
235.1116 19529.2 3
235.1483 14409.1 2
237.1145 13172.6 2
242.0813 5894.5 1
242.1173 8044.8 1
242.1537 58440.1 11
242.1907 13751.4 2
244.1332 1520833 293
251.1304 9193.8 1
252.1382 77164.5 14
253.1222 218088.9 42
253.1581 28337.3 5
254.1178 5588.8 1
256.1329 13031.9 2
268.1332 23184.5 4
269.1404 13165.6 2
270.1487 1920400.4 370
280.1696 7446.7 1
281.1521 13682.1 2
286.144 41396.2 7
298.1801 291447.2 56
302.1751 414307.9 79
330.2064 45174.6 8
//
