ACCESSION: MSBNK-LCSB-LU068604
RECORD_TITLE: Spirotetramat; 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 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 9276
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9275
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.784 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 20254041.0625
MS$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$SPLASH: splash10-014i-0970000000-e5c09bbb07134be5e286
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.22
55.0179 C3H3O+ 1 55.0178 0.39
55.0542 C4H7+ 1 55.0542 -0.11
57.0699 C4H9+ 1 57.0699 0.41
65.0386 C5H5+ 1 65.0386 -0.37
67.0542 C5H7+ 1 67.0542 -0.02
68.0494 C4H6N+ 1 68.0495 -0.59
69.0335 C4H5O+ 1 69.0335 0.12
69.0699 C5H9+ 1 69.0699 0.23
79.0542 C6H7+ 1 79.0542 -0.01
80.0495 C5H6N+ 1 80.0495 0.36
81.0334 C5H5O+ 1 81.0335 -0.91
81.0573 C5H7N+ 1 81.0573 0.34
81.0699 C6H9+ 1 81.0699 0.58
82.0651 C5H8N+ 1 82.0651 -0.83
91.0543 C7H7+ 1 91.0542 0.6
93.0699 C7H9+ 1 93.0699 0.39
94.0652 C6H8N+ 1 94.0651 0.27
95.0492 C6H7O+ 1 95.0491 0.42
95.0856 C7H11+ 1 95.0855 1.22
96.0808 C6H10N+ 1 96.0808 0.63
103.0543 C8H7+ 1 103.0542 1.03
105.0699 C8H9+ 1 105.0699 0.65
107.049 C7H7O+ 1 107.0491 -1.07
107.0855 C8H11+ 1 107.0855 -0.29
108.0808 C7H10N+ 1 108.0808 -0.23
115.0543 C9H7+ 1 115.0542 0.45
116.062 C9H8+ 1 116.0621 -0.37
117.0699 C9H9+ 1 117.0699 0.38
118.0777 C9H10+ 1 118.0777 0.28
119.0856 C9H11+ 1 119.0855 0.51
121.1012 C9H13+ 1 121.1012 0.12
124.0393 C6H6NO2+ 1 124.0393 0.26
124.0758 C7H10NO+ 1 124.0757 0.5
128.062 C10H8+ 1 128.0621 -0.53
129.0699 C10H9+ 1 129.0699 -0.15
130.0778 C10H10+ 1 130.0777 0.93
131.0856 C10H11+ 1 131.0855 0.36
132.0936 C10H12+ 1 132.0934 2
133.0648 C9H9O+ 1 133.0648 0.24
133.1013 C10H13+ 1 133.1012 0.97
136.0758 C8H10NO+ 1 136.0757 1.1
138.055 C7H8NO2+ 1 138.055 -0.03
141.0698 C11H9+ 1 141.0699 -0.35
142.05 C6H8NO3+ 1 142.0499 0.75
142.0779 C11H10+ 1 142.0777 1.39
143.0856 C11H11+ 1 143.0855 0.76
144.0809 C10H10N+ 1 144.0808 1.11
144.0932 C11H12+ 1 144.0934 -0.71
145.065 C10H9O+ 1 145.0648 1.59
145.089 C10H11N+ 1 145.0886 2.91
145.1012 C11H13+ 1 145.1012 0.37
146.06 C9H8NO+ 1 146.06 -0.27
146.0727 C10H10O+ 1 146.0726 0.65
146.0966 C10H12N+ 1 146.0964 1.03
147.0805 C10H11O+ 1 147.0804 0.25
147.1169 C11H15+ 1 147.1168 0.71
153.0701 C12H9+ 1 153.0699 1.19
154.0776 C12H10+ 1 154.0777 -0.58
155.0856 C12H11+ 1 155.0855 0.53
156.0934 C12H12+ 1 156.0934 0.35
157.0649 C11H9O+ 1 157.0648 0.81
157.089 C11H11N+ 1 157.0886 2.52
157.1013 C12H13+ 1 157.1012 0.56
158.0727 C11H10O+ 1 158.0726 0.73
158.0966 C11H12N+ 1 158.0964 1.27
159.0805 C11H11O+ 1 159.0804 0.17
159.1045 C11H13N+ 1 159.1043 1.67
159.1168 C12H15+ 1 159.1168 0.02
160.1121 C11H14N+ 1 160.1121 0.44
161.0961 C11H13O+ 1 161.0961 0.3
164.0704 C9H10NO2+ 1 164.0706 -1.06
165.07 C13H9+ 1 165.0699 1.05
166.0779 C13H10+ 1 166.0777 0.97
167.0855 C13H11+ 1 167.0855 -0.39
168.0809 C12H10N+ 1 168.0808 1.01
168.0936 C13H12+ 1 168.0934 1.26
169.1013 C13H13+ 1 169.1012 0.91
170.0965 C12H12N+ 1 170.0964 0.4
171.0805 C12H11O+ 1 171.0804 0.18
171.1042 C12H13N+ 1 171.1043 -0.39
171.1169 C13H15+ 1 171.1168 0.22
172.088 C12H12O+ 1 172.0883 -1.49
172.1122 C12H14N+ 1 172.1121 0.52
173.0598 C11H9O2+ 1 173.0597 0.79
173.0835 C11H11NO+ 1 173.0835 -0.12
173.0961 C12H13O+ 1 173.0961 0.04
174.0914 C11H12NO+ 1 174.0913 0.51
175.0752 C11H11O2+ 1 175.0754 -0.67
176.0457 C10H8O3+ 1 176.0468 -6.32
179.0857 C14H11+ 1 179.0855 0.75
180.0934 C14H12+ 1 180.0934 0.34
181.1014 C14H13+ 1 181.1012 1.03
182.0961 C13H12N+ 2 182.0964 -1.71
182.1091 C14H14+ 1 182.109 0.71
183.0679 C12H9NO+ 2 183.0679 0.28
183.0805 C13H11O+ 1 183.0804 0.27
183.117 C14H15+ 1 183.1168 1.14
184.1123 C13H14N+ 1 184.1121 1.16
185.0963 C13H13O+ 1 185.0961 1.21
187.0756 C12H11O2+ 1 187.0754 1.28
187.0991 C12H13NO+ 2 187.0992 -0.3
188.1071 C12H14NO+ 2 188.107 0.61
190.0862 C11H12NO2+ 2 190.0863 -0.51
191.086 C15H11+ 1 191.0855 2.43
192.0934 C15H12+ 1 192.0934 0.3
193.1014 C15H13+ 1 193.1012 1.19
194.0564 C10H10O4+ 1 194.0574 -4.81
194.109 C15H14+ 1 194.109 -0.05
195.081 C14H11O+ 1 195.0804 2.76
195.117 C15H15+ 1 195.1168 0.84
196.0759 C13H10NO+ 2 196.0757 0.91
196.112 C14H14N+ 2 196.1121 -0.22
196.1249 C15H16+ 1 196.1247 1.17
197.0958 C14H13O+ 1 197.0961 -1.56
197.1327 C15H17+ 1 197.1325 1.03
198.0914 C13H12NO+ 2 198.0913 0.18
199.0754 C13H11O2+ 1 199.0754 0.39
199.1484 C15H19+ 1 199.1481 1.15
200.0699 C12H10NO2+ 2 200.0706 -3.47
200.1071 C13H14NO+ 2 200.107 0.38
201.0784 C12H11NO2+ 2 201.0784 -0.08
201.0912 C13H13O2+ 1 201.091 1.12
206.1091 C16H14+ 1 206.109 0.31
207.1168 C16H15+ 1 207.1168 -0.03
209.0958 C15H13O+ 1 209.0961 -1.18
209.12 C15H15N+ 2 209.1199 0.33
209.1327 C16H17+ 1 209.1325 1.26
210.0916 C14H12NO+ 2 210.0913 1.41
210.104 C15H14O+ 1 210.1039 0.24
211.0753 C14H11O2+ 1 211.0754 -0.35
211.112 C15H15O+ 1 211.1117 1.27
212.1068 C14H14NO+ 2 212.107 -0.78
213.0787 C13H11NO2+ 2 213.0784 1.23
214.0865 C13H12NO2+ 2 214.0863 1.11
214.1589 C15H20N+ 2 214.159 -0.75
215.0947 C13H13NO2+ 1 215.0941 3.04
216.102 C13H14NO2+ 2 216.1019 0.3
219.1044 C16H13N+ 2 219.1043 0.57
224.1069 C15H14NO+ 2 224.107 -0.56
224.1191 C16H16O+ 1 224.1196 -2
224.1433 C16H18N+ 2 224.1434 -0.26
225.1273 C16H17O+ 1 225.1274 -0.41
225.1635 C17H21+ 1 225.1638 -1.06
228.1018 C14H14NO2+ 2 228.1019 -0.68
228.1383 C15H18NO+ 2 228.1383 0.16
229.1097 C14H15NO2+ 2 229.1097 -0.05
236.1067 C16H14NO+ 2 236.107 -1.27
237.1149 C16H15NO+ 2 237.1148 0.43
242.0809 C14H12NO3+ 1 242.0812 -1.15
242.1178 C15H16NO2+ 2 242.1176 0.89
242.1542 C16H20NO+ 2 242.1539 1.17
244.1333 C15H18NO2+ 2 244.1332 0.43
250.1225 C17H16NO+ 2 250.1226 -0.59
251.1304 C17H17NO+ 2 251.1305 -0.14
252.1381 C17H18NO+ 2 252.1383 -0.84
253.122 C17H17O2+ 1 253.1223 -1.34
254.117 C16H16NO2+ 2 254.1176 -2.32
268.1335 C17H18NO2+ 2 268.1332 1.03
270.1489 C17H20NO2+ 2 270.1489 0.04
286.1443 C17H20NO3+ 1 286.1438 1.84
298.181 C19H24NO2+ 2 298.1802 2.94
302.1749 C18H24NO3+ 1 302.1751 -0.44
PK$NUM_PEAK: 163
PK$PEAK: m/z int. rel.int.
53.0386 7688.5 1
55.0179 24093.5 4
55.0542 24112.1 4
57.0699 41603.9 7
65.0386 7633.8 1
67.0542 104662 19
68.0494 6868.9 1
69.0335 38628.2 7
69.0699 15164.9 2
79.0542 86456.7 16
80.0495 5476.2 1
81.0334 11546.4 2
81.0573 5582.8 1
81.0699 49094.7 9
82.0651 9014.2 1
91.0543 174569.5 32
93.0699 32430.9 6
94.0652 12279.9 2
95.0492 16435 3
95.0856 21143.2 3
96.0808 111759.3 20
103.0543 15944 2
105.0699 224794 42
107.049 17449.2 3
107.0855 17619.6 3
108.0808 15116.4 2
115.0543 91697.5 17
116.062 12122 2
117.0699 1078250.9 202
118.0777 8309 1
119.0856 604557.6 113
121.1012 7818.5 1
124.0393 27980.2 5
124.0758 34343.5 6
128.062 44739.8 8
129.0699 89823.9 16
130.0778 140148.4 26
131.0856 165846.6 31
132.0936 5340.3 1
133.0648 51833.5 9
133.1013 36628.6 6
136.0758 42227.9 7
138.055 6552.8 1
141.0698 19224.6 3
142.05 6412.7 1
142.0779 32925.9 6
143.0856 358266.3 67
144.0809 11235.8 2
144.0932 8492.5 1
145.065 158962.4 29
145.089 118161.8 22
145.1012 1010145.6 189
146.06 6655 1
146.0727 17832 3
146.0966 18614.4 3
147.0805 189982.5 35
147.1169 86942.5 16
153.0701 16517.8 3
154.0776 10465.8 1
155.0856 413772.2 77
156.0934 50689.8 9
157.0649 12649 2
157.089 32242.1 6
157.1013 75692 14
158.0727 86177.9 16
158.0966 14322.6 2
159.0805 41093.9 7
159.1045 7211.9 1
159.1168 19821.6 3
160.1121 178653.7 33
161.0961 12104.6 2
164.0704 6040.3 1
165.07 17676.7 3
166.0779 19191.2 3
167.0855 36126.2 6
168.0809 9340.2 1
168.0936 38234.1 7
169.1013 122719 23
170.0965 48213 9
171.0805 68286.4 12
171.1042 10550.2 1
171.1169 60030.4 11
172.088 5619 1
172.1122 44121.4 8
173.0598 203158.6 38
173.0835 59416.1 11
173.0961 197487.2 37
174.0914 10109.2 1
175.0752 5644.6 1
176.0457 6367.4 1
179.0857 43800.5 8
180.0934 19335 3
181.1014 70112.9 13
182.0961 5864.2 1
182.1091 101220.4 18
183.0679 21551.5 4
183.0805 22623.8 4
183.117 110968.6 20
184.1123 5737.8 1
185.0963 13054.6 2
187.0756 10909.5 2
187.0991 8980.5 1
188.1071 274321.5 51
190.0862 7906.2 1
191.086 8687.5 1
192.0934 83057.8 15
193.1014 12152.1 2
194.0564 15081.7 2
194.109 23578.8 4
195.081 13305.2 2
195.117 24597.3 4
196.0759 31263 5
196.112 7025.7 1
196.1249 23645.2 4
197.0958 11279.3 2
197.1327 107937.5 20
198.0914 42173.4 7
199.0754 25366.2 4
199.1484 8135.8 1
200.0699 6569.4 1
200.1071 45044 8
201.0784 17336.2 3
201.0912 8666.3 1
206.1091 12776.1 2
207.1168 65481.6 12
209.0958 7694.1 1
209.12 5726.9 1
209.1327 12041.9 2
210.0916 9747.5 1
210.104 28556 5
211.0753 9236.8 1
211.112 8478.9 1
212.1068 5762 1
213.0787 5633.2 1
214.0865 49513.9 9
214.1589 18651.8 3
215.0947 14238.3 2
216.102 5327185.5 999
219.1044 6432.8 1
224.1069 10750.9 2
224.1191 6872.6 1
224.1433 8993.5 1
225.1273 41020.5 7
225.1635 5508.1 1
228.1018 19854.4 3
228.1383 5884.4 1
229.1097 10415.4 1
236.1067 8823.6 1
237.1149 31671 5
242.0809 7799.6 1
242.1178 8570 1
242.1542 6716.5 1
244.1333 305885.9 57
250.1225 7312.7 1
251.1304 5931.4 1
252.1381 23720 4
253.122 22404.9 4
254.117 7336 1
268.1335 12986.2 2
270.1489 191132 35
286.1443 8348 1
298.181 6585.4 1
302.1749 9462.7 1
//
