ACCESSION: MSBNK-LCSB-LU068606
RECORD_TITLE: Spirotetramat; LC-ESI-QFT; MS2; CE: 90; 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 9232
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9231
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 18229349.8125
MS$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$SPLASH: splash10-014i-1900000000-1bef1bed3b61063cda40
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0021 C3HO+ 1 53.0022 -0.99
53.0386 C4H5+ 1 53.0386 -0.28
54.0338 C3H4N+ 1 54.0338 0.21
55.0178 C3H3O+ 1 55.0178 -0.1
55.0542 C4H7+ 1 55.0542 -0.25
56.0495 C3H6N+ 1 56.0495 -0.17
57.0699 C4H9+ 1 57.0699 0.07
65.0385 C5H5+ 1 65.0386 -1.55
67.0542 C5H7+ 1 67.0542 -0.82
68.013 C3H2NO+ 1 68.0131 -1.36
68.0494 C4H6N+ 1 68.0495 -0.81
69.0334 C4H5O+ 1 69.0335 -1.42
69.0698 C5H9+ 1 69.0699 -1.21
70.0288 C3H4NO+ 1 70.0287 0.67
70.0652 C4H8N+ 1 70.0651 1.43
74.0965 C4H12N+ 1 74.0964 0.52
77.0383 C6H5+ 1 77.0386 -3.8
79.0542 C6H7+ 1 79.0542 -0.79
80.0494 C5H6N+ 1 80.0495 -0.88
81.0334 C5H5O+ 1 81.0335 -0.72
81.0573 C5H7N+ 1 81.0573 -0.13
81.0699 C6H9+ 1 81.0699 -0.26
82.0286 C4H4NO+ 1 82.0287 -1.19
82.0651 C5H8N+ 1 82.0651 -0.64
83.049 C5H7O+ 1 83.0491 -2.26
91.0542 C7H7+ 1 91.0542 -0.32
93.0699 C7H9+ 1 93.0699 0.47
94.0651 C6H8N+ 1 94.0651 -0.13
95.0491 C6H7O+ 1 95.0491 -0.54
95.0856 C7H11+ 1 95.0855 0.25
96.0444 C5H6NO+ 1 96.0444 0.32
96.0807 C6H10N+ 1 96.0808 -0.72
102.0464 C8H6+ 1 102.0464 -0.49
103.0542 C8H7+ 1 103.0542 -0.45
104.062 C8H8+ 1 104.0621 -0.41
105.0699 C8H9+ 1 105.0699 -0.22
106.0649 C7H8N+ 1 106.0651 -1.96
107.0489 C7H7O+ 1 107.0491 -1.92
107.0855 C8H11+ 1 107.0855 -0.15
108.0807 C7H10N+ 1 108.0808 -0.3
109.0649 C7H9O+ 1 109.0648 1.4
110.0601 C6H8NO+ 1 110.06 0.13
115.0542 C9H7+ 1 115.0542 -0.21
116.062 C9H8+ 1 116.0621 -0.18
117.0698 C9H9+ 1 117.0699 -0.47
118.0651 C8H8N+ 1 118.0651 0.11
118.0776 C9H10+ 1 118.0777 -1.07
119.0855 C9H11+ 1 119.0855 -0.26
122.0601 C7H8NO+ 1 122.06 0.63
123.0805 C8H11O+ 1 123.0804 0.82
124.0393 C6H6NO2+ 1 124.0393 -0.29
124.0757 C7H10NO+ 1 124.0757 0.01
127.054 C10H7+ 1 127.0542 -1.52
128.062 C10H8+ 1 128.0621 -0.41
129.0698 C10H9+ 1 129.0699 -0.62
130.0655 C9H8N+ 1 130.0651 3.18
130.0777 C10H10+ 1 130.0777 -0.36
131.049 C9H7O+ 1 131.0491 -0.85
131.073 C9H9N+ 1 131.073 0.5
131.0854 C10H11+ 1 131.0855 -0.68
132.0569 C9H8O+ 1 132.057 -0.71
132.0808 C9H10N+ 1 132.0808 0.52
132.0936 C10H12+ 1 132.0934 2.11
133.0647 C9H9O+ 1 133.0648 -0.57
133.1011 C10H13+ 1 133.1012 -0.75
136.0758 C8H10NO+ 1 136.0757 0.54
141.0698 C11H9+ 1 141.0699 -0.24
142.0499 C6H8NO3+ 1 142.0499 -0.11
142.0777 C11H10+ 1 142.0777 0
143.0855 C11H11+ 1 143.0855 -0.09
144.0569 C10H8O+ 1 144.057 -0.12
144.0807 C10H10N+ 1 144.0808 -0.26
144.0936 C11H12+ 1 144.0934 1.62
145.0648 C10H9O+ 1 145.0648 -0.2
145.0886 C10H11N+ 1 145.0886 0.07
145.101 C11H13+ 1 145.1012 -1
146.0598 C9H8NO+ 1 146.06 -1.94
146.0724 C10H10O+ 1 146.0726 -1.44
146.0963 C10H12N+ 1 146.0964 -0.85
147.0804 C10H11O+ 1 147.0804 -0.37
147.1166 C11H15+ 1 147.1168 -1.36
152.062 C12H8+ 1 152.0621 -0.53
153.0698 C12H9+ 1 153.0699 -0.21
154.0654 C11H8N+ 1 154.0651 1.71
154.0776 C12H10+ 1 154.0777 -0.58
155.0737 C11H9N+ 1 155.073 5.07
155.0854 C12H11+ 1 155.0855 -0.85
156.0569 C11H8O+ 1 156.057 -0.18
156.081 C11H10N+ 1 156.0808 1.15
156.0933 C12H12+ 1 156.0934 -0.63
157.0648 C11H9O+ 1 157.0648 0.03
157.0886 C11H11N+ 1 157.0886 0.19
157.1005 C12H13+ 1 157.1012 -4
158.0725 C11H10O+ 1 158.0726 -0.43
158.0965 C11H12N+ 1 158.0964 0.69
159.0805 C11H11O+ 1 159.0804 0.55
159.1042 C11H13N+ 1 159.1043 -0.34
160.0757 C10H10NO+ 1 160.0757 0.21
160.112 C11H14N+ 1 160.1121 -0.61
165.0697 C13H9+ 1 165.0699 -0.8
166.0776 C13H10+ 1 166.0777 -0.5
167.0737 C12H9N+ 1 167.073 4.37
167.0854 C13H11+ 1 167.0855 -0.57
168.0565 C12H8O+ 1 168.057 -2.5
168.0809 C12H10N+ 1 168.0808 0.64
168.0933 C13H12+ 1 168.0934 -0.37
169.0648 C12H9O+ 1 169.0648 0.15
169.1012 C13H13+ 1 169.1012 0.01
170.0962 C12H12N+ 2 170.0964 -1.12
171.0804 C12H11O+ 1 171.0804 -0.35
171.1042 C12H13N+ 1 171.1043 -0.12
171.1167 C13H15+ 1 171.1168 -0.49
172.0756 C11H10NO+ 2 172.0757 -0.58
172.0881 C12H12O+ 1 172.0883 -0.87
172.1121 C12H14N+ 1 172.1121 0.08
173.0597 C11H9O2+ 1 173.0597 0.09
173.0835 C11H11NO+ 1 173.0835 0.05
173.0961 C12H13O+ 1 173.0961 -0.23
174.0912 C11H12NO+ 2 174.0913 -0.72
178.0775 C14H10+ 1 178.0777 -0.97
179.0855 C14H11+ 1 179.0855 0.07
180.0809 C13H10N+ 1 180.0808 0.44
180.0933 C14H12+ 1 180.0934 -0.17
181.0886 C13H11N+ 2 181.0886 0.12
181.1011 C14H13+ 1 181.1012 -0.49
182.0601 C12H8NO+ 2 182.06 0.18
182.0961 C13H12N+ 2 182.0964 -1.54
182.1088 C14H14+ 1 182.109 -1.14
183.0679 C12H9NO+ 2 183.0679 -0.05
183.08 C13H11O+ 1 183.0804 -2.48
183.1168 C14H15+ 1 183.1168 -0.11
184.0516 C12H8O2+ 1 184.0519 -1.58
184.0754 C12H10NO+ 2 184.0757 -1.44
184.1121 C13H14N+ 2 184.1121 0.25
186.0549 C11H8NO2+ 2 186.055 -0.44
186.0912 C12H12NO+ 2 186.0913 -0.73
187.0992 C12H13NO+ 2 187.0992 0.11
188.1069 C12H14NO+ 2 188.107 -0.44
191.0854 C15H11+ 1 191.0855 -0.44
192.0933 C15H12+ 1 192.0934 -0.25
193.1011 C15H13+ 1 193.1012 -0.31
194.0966 C14H12N+ 2 194.0964 1.15
194.1084 C15H14+ 1 194.109 -3.27
195.0805 C14H11O+ 1 195.0804 0.41
195.1047 C14H13N+ 1 195.1043 2.41
195.1169 C15H15+ 1 195.1168 0.52
196.0754 C13H10NO+ 2 196.0757 -1.42
196.112 C14H14N+ 2 196.1121 -0.37
198.0913 C13H12NO+ 2 198.0913 -0.44
199.0753 C13H11O2+ 1 199.0754 -0.53
200.0705 C12H10NO2+ 2 200.0706 -0.34
200.1079 C13H14NO+ 1 200.107 4.73
201.0785 C12H11NO2+ 2 201.0784 0.14
204.081 C15H10N+ 2 204.0808 1.1
205.1013 C16H13+ 1 205.1012 0.51
207.1043 C15H13N+ 2 207.1043 0.35
207.1172 C16H15+ 1 207.1168 2.03
208.1122 C15H14N+ 2 208.1121 0.67
209.0839 C14H11NO+ 2 209.0835 1.9
209.0952 C15H13O+ 1 209.0961 -4.17
211.099 C14H13NO+ 2 211.0992 -0.59
212.1069 C14H14NO+ 2 212.107 -0.42
214.0864 C13H12NO2+ 2 214.0863 0.75
216.1018 C13H14NO2+ 2 216.1019 -0.54
218.096 C16H12N+ 2 218.0964 -1.9
222.0918 C12H14O4+ 2 222.0887 14.06
222.1275 C16H16N+ 2 222.1277 -0.93
236.1071 C16H14NO+ 2 236.107 0.67
237.1142 C16H15NO+ 2 237.1148 -2.59
250.1222 C17H16NO+ 2 250.1226 -1.69
PK$NUM_PEAK: 170
PK$PEAK: m/z int. rel.int.
53.0021 13851.1 11
53.0386 48198.4 40
54.0338 26852.9 22
55.0178 48675.5 40
55.0542 36376.2 30
56.0495 10973.3 9
57.0699 16069.2 13
65.0385 48792.6 40
67.0542 117350 97
68.013 3346.2 2
68.0494 22586.6 18
69.0334 12983.2 10
69.0698 21075.5 17
70.0288 4985.6 4
70.0652 2749.3 2
74.0965 3053.2 2
77.0383 14234.7 11
79.0542 194830.1 161
80.0494 20498.9 17
81.0334 11070.1 9
81.0573 17972.1 14
81.0699 41027.4 34
82.0286 8291.5 6
82.0651 7568.4 6
83.049 4734.1 3
91.0542 855782.4 710
93.0699 37127.7 30
94.0651 13255.9 11
95.0491 75579.7 62
95.0856 5615.2 4
96.0444 10990.5 9
96.0807 45513.1 37
102.0464 12857.8 10
103.0542 110136.2 91
104.062 47324.9 39
105.0699 944099.9 783
106.0649 3945.6 3
107.0489 15585.7 12
107.0855 15516.7 12
108.0807 5300.9 4
109.0649 6345 5
110.0601 8442.1 7
115.0542 776083.6 644
116.062 112776.2 93
117.0698 1203231.9 999
118.0651 7751.2 6
118.0776 37238.3 30
119.0855 916536.8 760
122.0601 3346.1 2
123.0805 13525.4 11
124.0393 55771.4 46
124.0757 4751 3
127.054 18632.7 15
128.062 554898.6 460
129.0698 452062.9 375
130.0655 105472.9 87
130.0777 929113.9 771
131.049 27025.9 22
131.073 45682.6 37
131.0854 87500.5 72
132.0569 44516.4 36
132.0808 15076.6 12
132.0936 4736.8 3
133.0647 75754.4 62
133.1011 49429.5 41
136.0758 3906.7 3
141.0698 150604.1 125
142.0499 11608.6 9
142.0777 113028.3 93
143.0855 450948.9 374
144.0569 7665.1 6
144.0807 145327.2 120
144.0936 12119 10
145.0648 106153.3 88
145.0886 468353.2 388
145.101 642305.2 533
146.0598 7773.7 6
146.0724 23749.5 19
146.0963 16253.6 13
147.0804 86774.4 72
147.1166 15329.5 12
152.062 34236.3 28
153.0698 159650.5 132
154.0654 33461.3 27
154.0776 68305.1 56
155.0737 46833.2 38
155.0854 255006.1 211
156.0569 7206.9 5
156.081 25891.4 21
156.0933 45184 37
157.0648 57458.1 47
157.0886 74842.4 62
157.1005 19378.1 16
158.0725 265868 220
158.0965 36685.2 30
159.0805 21917.7 18
159.1042 26961 22
160.0757 17922.2 14
160.112 104845.7 87
165.0697 93184.4 77
166.0776 53571.9 44
167.0737 14341.8 11
167.0854 116909.8 97
168.0565 5304.6 4
168.0809 18220.1 15
168.0933 37989.1 31
169.0648 8150.5 6
169.1012 46597.6 38
170.0962 44018.6 36
171.0804 37264.1 30
171.1042 11123.6 9
171.1167 9708.8 8
172.0756 16928.6 14
172.0881 10035.4 8
172.1121 8517.8 7
173.0597 8690.3 7
173.0835 154305.3 128
173.0961 41383.1 34
174.0912 11059.7 9
178.0775 41572.2 34
179.0855 55062.5 45
180.0809 13097.3 10
180.0933 10609.1 8
181.0886 17323.1 14
181.1011 44541.3 36
182.0601 12360.7 10
182.0961 5998.1 4
182.1088 22708.6 18
183.0679 71881.4 59
183.08 8739.9 7
183.1168 6864.5 5
184.0516 16508.1 13
184.0754 14873.8 12
184.1121 4571.5 3
186.0549 9394.1 7
186.0912 10323.9 8
187.0992 6015.7 4
188.1069 124825 103
191.0854 56933.5 47
192.0933 44522.3 36
193.1011 7233.4 6
194.0966 9984.6 8
194.1084 3551.3 2
195.0805 11683.4 9
195.1047 4933.2 4
195.1169 7476.9 6
196.0754 3671.5 3
196.112 8508 7
198.0913 24350.3 20
199.0753 7509.2 6
200.0705 11872.3 9
200.1079 6756.1 5
201.0785 15957.8 13
204.081 6166.6 5
205.1013 6609.7 5
207.1043 3503 2
207.1172 4413.7 3
208.1122 8975 7
209.0839 6509.2 5
209.0952 6651.1 5
211.099 3129.1 2
212.1069 5279.9 4
214.0864 10381 8
216.1018 299665.7 248
218.096 3422.8 2
222.0918 5179.5 4
222.1275 4145.6 3
236.1071 9539.1 7
237.1142 4632.5 3
250.1222 6161.9 5
//
