ACCESSION: MSBNK-LCSB-LU068605
RECORD_TITLE: Spirotetramat; 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 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 9268
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9267
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.784 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 14861191
MS$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$SPLASH: splash10-014i-0910000000-fcb6ca08eb0a1d234e4e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.17
53.0386 C4H5+ 1 53.0386 0.58
54.0339 C3H4N+ 1 54.0338 0.7
55.0178 C3H3O+ 1 55.0178 0.04
55.0542 C4H7+ 1 55.0542 -0.39
56.0494 C3H6N+ 1 56.0495 -0.51
57.0699 C4H9+ 1 57.0699 -0.19
65.0385 C5H5+ 1 65.0386 -0.84
67.0542 C5H7+ 1 67.0542 -0.47
68.0132 C3H2NO+ 1 68.0131 1.89
68.0495 C4H6N+ 1 68.0495 -0.14
69.0334 C4H5O+ 1 69.0335 -1.31
69.0698 C5H9+ 1 69.0699 -0.77
70.0288 C3H4NO+ 1 70.0287 0.78
70.065 C4H8N+ 1 70.0651 -1.51
72.0444 C3H6NO+ 1 72.0444 -0.34
74.0964 C4H12N+ 1 74.0964 -0.51
77.0387 C6H5+ 1 77.0386 1.45
79.0542 C6H7+ 1 79.0542 -0.59
80.0495 C5H6N+ 1 80.0495 0.55
81.0335 C5H5O+ 1 81.0335 -0.25
81.0573 C5H7N+ 1 81.0573 -0.13
81.0699 C6H9+ 1 81.0699 0.11
82.0286 C4H4NO+ 1 82.0287 -1.93
82.0652 C5H8N+ 1 82.0651 0.66
83.0491 C5H7O+ 1 83.0491 -0.15
91.0542 C7H7+ 1 91.0542 0.02
93.0699 C7H9+ 1 93.0699 0.55
94.0652 C6H8N+ 1 94.0651 0.84
95.0491 C6H7O+ 1 95.0491 0.02
95.0857 C7H11+ 1 95.0855 1.3
96.0444 C5H6NO+ 1 96.0444 0.24
96.0807 C6H10N+ 1 96.0808 -0.72
102.0466 C8H6+ 1 102.0464 1.98
103.0542 C8H7+ 1 103.0542 -0.38
104.062 C8H8+ 1 104.0621 -0.12
105.0699 C8H9+ 1 105.0699 0.14
106.065 C7H8N+ 1 106.0651 -1.17
107.0491 C7H7O+ 1 107.0491 -0.78
107.0855 C8H11+ 1 107.0855 0.07
108.0808 C7H10N+ 1 108.0808 0.06
109.0651 C7H9O+ 1 109.0648 2.94
110.0601 C6H8NO+ 1 110.06 0.13
115.0542 C9H7+ 1 115.0542 0.05
116.0621 C9H8+ 1 116.0621 0.28
117.0699 C9H9+ 1 117.0699 -0.21
118.0652 C8H8N+ 1 118.0651 0.82
118.0777 C9H10+ 1 118.0777 -0.3
119.0855 C9H11+ 1 119.0855 -0.07
121.065 C8H9O+ 1 121.0648 1.39
121.1012 C9H13+ 1 121.1012 0.25
122.0602 C7H8NO+ 1 122.06 0.94
123.0805 C8H11O+ 1 123.0804 0.45
124.0393 C6H6NO2+ 1 124.0393 -0.11
124.0758 C7H10NO+ 1 124.0757 0.93
127.054 C10H7+ 1 127.0542 -1.88
128.062 C10H8+ 1 128.0621 -0.29
129.0698 C10H9+ 1 129.0699 -0.38
130.066 C9H8N+ 1 130.0651 6.7
130.0777 C10H10+ 1 130.0777 0.11
131.0492 C9H7O+ 1 131.0491 0.2
131.0732 C9H9N+ 1 131.073 2.13
131.0855 C10H11+ 1 131.0855 0.01
132.0571 C9H8O+ 1 132.057 0.68
132.0808 C9H10N+ 1 132.0808 0.4
132.0935 C10H12+ 1 132.0934 1.08
133.0648 C9H9O+ 1 133.0648 0.12
133.1011 C10H13+ 1 133.1012 -0.4
136.0758 C8H10NO+ 1 136.0757 0.54
138.0551 C7H8NO2+ 1 138.055 0.97
141.0698 C11H9+ 1 141.0699 -0.35
142.0498 C6H8NO3+ 1 142.0499 -0.43
142.0778 C11H10+ 1 142.0777 0.43
143.0856 C11H11+ 1 143.0855 0.34
144.057 C10H8O+ 1 144.057 0.09
144.0807 C10H10N+ 1 144.0808 -0.26
144.0935 C11H12+ 1 144.0934 1.09
145.0647 C10H9O+ 1 145.0648 -0.52
145.0889 C10H11N+ 1 145.0886 2.07
145.1011 C11H13+ 1 145.1012 -0.58
146.0599 C9H8NO+ 1 146.06 -0.9
146.0726 C10H10O+ 1 146.0726 0.02
146.0965 C10H12N+ 1 146.0964 0.4
147.0804 C10H11O+ 1 147.0804 -0.47
147.1167 C11H15+ 1 147.1168 -1.15
152.062 C12H8+ 1 152.0621 -0.03
153.0698 C12H9+ 1 153.0699 -0.31
154.0653 C11H8N+ 1 154.0651 1.12
154.0777 C12H10+ 1 154.0777 0.01
155.0731 C11H9N+ 1 155.073 1.13
155.0855 C12H11+ 1 155.0855 -0.36
156.057 C11H8O+ 1 156.057 0.4
156.0808 C11H10N+ 1 156.0808 0.07
156.0933 C12H12+ 1 156.0934 -0.34
157.0647 C11H9O+ 1 157.0648 -0.45
157.0887 C11H11N+ 1 157.0886 0.68
157.101 C12H13+ 1 157.1012 -1.28
158.0726 C11H10O+ 1 158.0726 -0.14
158.0964 C11H12N+ 1 158.0964 -0.27
159.0804 C11H11O+ 1 159.0804 -0.02
159.1042 C11H13N+ 1 159.1043 -0.34
159.1173 C12H15+ 1 159.1168 2.71
160.0753 C10H10NO+ 2 160.0757 -2.27
160.112 C11H14N+ 1 160.1121 -0.23
161.0963 C11H13O+ 1 161.0961 1.16
165.0699 C13H9+ 1 165.0699 0.21
166.0776 C13H10+ 1 166.0777 -0.5
167.0736 C12H9N+ 1 167.073 3.83
167.0855 C13H11+ 1 167.0855 -0.03
168.057 C12H8O+ 1 168.057 0.41
168.081 C12H10N+ 1 168.0808 1.19
168.0933 C13H12+ 1 168.0934 -0.28
169.0647 C12H9O+ 1 169.0648 -0.57
169.1012 C13H13+ 1 169.1012 0.1
170.0964 C12H12N+ 1 170.0964 -0.4
171.0805 C12H11O+ 1 171.0804 0.09
171.1044 C12H13N+ 1 171.1043 1.04
171.1168 C13H15+ 1 171.1168 0.04
172.0754 C11H10NO+ 2 172.0757 -1.56
172.0881 C12H12O+ 1 172.0883 -0.87
172.1119 C12H14N+ 2 172.1121 -0.9
173.0599 C11H9O2+ 1 173.0597 1.41
173.0836 C11H11NO+ 1 173.0835 0.41
173.0962 C12H13O+ 1 173.0961 0.39
174.0914 C11H12NO+ 1 174.0913 0.51
175.0756 C11H11O2+ 1 175.0754 1.16
176.0452 C10H8O3+ 1 176.0468 -8.83
178.0779 C14H10+ 1 178.0777 0.91
179.0854 C14H11+ 1 179.0855 -0.7
180.0807 C13H10N+ 2 180.0808 -0.24
180.0934 C14H12+ 1 180.0934 0
181.0885 C13H11N+ 2 181.0886 -0.39
181.1011 C14H13+ 1 181.1012 -0.66
182.0601 C12H8NO+ 2 182.06 0.18
182.097 C13H12N+ 1 182.0964 3.24
182.1091 C14H14+ 1 182.109 0.71
183.0679 C12H9NO+ 2 183.0679 -0.05
183.0807 C13H11O+ 1 183.0804 1.52
183.1169 C14H15+ 1 183.1168 0.55
184.0522 C12H8O2+ 1 184.0519 1.82
184.076 C12H10NO+ 1 184.0757 1.54
184.1118 C13H14N+ 2 184.1121 -1.41
185.0962 C13H13O+ 1 185.0961 0.38
186.0549 C11H8NO2+ 2 186.055 -0.28
186.0911 C12H12NO+ 2 186.0913 -1.39
187.0991 C12H13NO+ 2 187.0992 -0.22
188.107 C12H14NO+ 2 188.107 -0.03
191.0853 C15H11+ 1 191.0855 -1
192.0933 C15H12+ 1 192.0934 -0.33
193.1012 C15H13+ 1 193.1012 0.16
194.0562 C10H10O4+ 1 194.0574 -6.15
194.0964 C14H12N+ 2 194.0964 -0.11
194.1092 C15H14+ 1 194.109 1.21
195.0803 C14H11O+ 1 195.0804 -0.92
195.1055 C14H13N+ 1 195.1043 6.17
195.1169 C15H15+ 1 195.1168 0.44
196.076 C13H10NO+ 1 196.0757 1.38
196.1121 C14H14N+ 2 196.1121 -0.06
196.1242 C15H16+ 1 196.1247 -2.49
197.1326 C15H17+ 1 197.1325 0.8
198.0913 C13H12NO+ 2 198.0913 -0.44
199.0755 C13H11O2+ 1 199.0754 0.85
200.0707 C12H10NO2+ 2 200.0706 0.58
200.1069 C13H14NO+ 2 200.107 -0.61
201.0785 C12H11NO2+ 2 201.0784 0.45
201.1154 C13H15NO+ 1 201.1148 3.14
204.0799 C15H10N+ 2 204.0808 -4.36
205.101 C16H13+ 1 205.1012 -1.05
206.1087 C16H14+ 1 206.109 -1.61
207.105 C15H13N+ 1 207.1043 3.59
207.1163 C16H15+ 1 207.1168 -2.76
208.1119 C15H14N+ 2 208.1121 -0.8
209.0836 C14H11NO+ 2 209.0835 0.59
209.0962 C15H13O+ 1 209.0961 0.5
209.1198 C15H15N+ 2 209.1199 -0.33
210.0915 C14H12NO+ 2 210.0913 0.83
210.1038 C15H14O+ 1 210.1039 -0.49
211.0753 C14H11O2+ 1 211.0754 -0.28
212.1074 C14H14NO+ 2 212.107 1.74
212.1434 C15H18N+ 2 212.1434 -0.03
213.0786 C13H11NO2+ 2 213.0784 0.65
214.0862 C13H12NO2+ 2 214.0863 -0.25
215.0944 C13H13NO2+ 2 215.0941 1.63
216.1019 C13H14NO2+ 2 216.1019 -0.19
218.0959 C16H12N+ 2 218.0964 -2.39
219.1039 C16H13N+ 2 219.1043 -1.38
222.0908 C12H14O4+ 2 222.0887 9.59
222.1276 C16H16N+ 2 222.1277 -0.73
224.1072 C15H14NO+ 2 224.107 0.73
228.1024 C14H14NO2+ 2 228.1019 2.07
229.1098 C14H15NO2+ 2 229.1097 0.22
236.107 C16H14NO+ 2 236.107 0.08
237.1146 C16H15NO+ 2 237.1148 -0.79
242.0816 C14H12NO3+ 1 242.0812 1.81
244.1332 C15H18NO2+ 2 244.1332 -0.07
250.1223 C17H16NO+ 2 250.1226 -1.32
252.1383 C17H18NO+ 2 252.1383 -0.06
254.1171 C16H16NO2+ 2 254.1176 -1.9
268.1333 C17H18NO2+ 2 268.1332 0.35
270.1493 C17H20NO2+ 2 270.1489 1.51
PK$NUM_PEAK: 200
PK$PEAK: m/z int. rel.int.
53.0023 7752.6 3
53.0386 25782.5 12
54.0339 14213.5 6
55.0178 31607.7 15
55.0542 27823.9 13
56.0494 8786.6 4
57.0699 30699.7 15
65.0385 23064.7 11
67.0542 123844.1 60
68.0132 5264.4 2
68.0495 11318.3 5
69.0334 18858.2 9
69.0698 30052.4 14
70.0288 5292.2 2
70.065 4434.6 2
72.0444 5809 2
74.0964 2955.4 1
77.0387 9801.7 4
79.0542 140458.7 68
80.0495 12439.8 6
81.0335 11142.5 5
81.0573 14033.3 6
81.0699 48391.1 23
82.0286 6062.4 2
82.0652 12000.3 5
83.0491 5414.2 2
91.0542 465866.9 228
93.0699 50164.9 24
94.0652 13454.6 6
95.0491 41010.7 20
95.0857 16532.4 8
96.0444 8324.1 4
96.0807 79239 38
102.0466 3231.4 1
103.0542 43877.2 21
104.062 14283.7 7
105.0699 648263.4 318
106.065 4944.3 2
107.0491 17378.6 8
107.0855 21375.8 10
108.0808 8260.9 4
109.0651 3931.1 1
110.0601 10645.1 5
115.0542 359747.5 176
116.0621 61429.1 30
117.0699 1490248.2 731
118.0652 9993.6 4
118.0777 32475.8 15
119.0855 1024449.6 502
121.065 4369.7 2
121.1012 5574.9 2
122.0602 4832.9 2
123.0805 8247.8 4
124.0393 72577.6 35
124.0758 17530.9 8
127.054 6915.9 3
128.062 250575.7 122
129.0698 245690.5 120
130.066 32942.4 16
130.0777 613063.2 300
131.0492 12206.5 5
131.0732 27982.6 13
131.0855 166251.5 81
132.0571 17242.7 8
132.0808 11928.6 5
132.0935 5004.6 2
133.0648 93003.2 45
133.1011 54425.5 26
136.0758 19520.7 9
138.0551 12321.4 6
141.0698 69497 34
142.0498 11107.4 5
142.0778 93900.7 46
143.0856 612786.6 300
144.057 5638.5 2
144.0807 42128.9 20
144.0935 19587.5 9
145.0647 101779.1 49
145.0889 430014.2 211
145.1011 1422548.5 698
146.0599 6893 3
146.0726 38222.1 18
146.0965 31619.5 15
147.0804 203421.5 99
147.1167 43967.3 21
152.062 14154.6 6
153.0698 82623.9 40
154.0653 9154.9 4
154.0777 39157.2 19
155.0731 32931 16
155.0855 424964.4 208
156.057 5433 2
156.0808 9795.5 4
156.0933 73877.6 36
157.0647 29909.1 14
157.0887 75738.1 37
157.101 55527.7 27
158.0726 255047.1 125
158.0964 27287.6 13
159.0804 28304.4 13
159.1042 20064.7 9
159.1173 7909.6 3
160.0753 21930.4 10
160.112 261190.6 128
161.0963 7669.3 3
165.0699 47479 23
166.0776 41241.1 20
167.0736 16130 7
167.0855 99866.3 49
168.057 4870.8 2
168.081 21702.8 10
168.0933 53375.3 26
169.0647 6520.1 3
169.1012 98641.5 48
170.0964 81951.7 40
171.0805 65478 32
171.1044 14597.7 7
171.1168 33747.2 16
172.0754 10040 4
172.0881 11659.2 5
172.1119 27374.3 13
173.0599 39927.3 19
173.0836 192162.3 94
173.0962 153118.1 75
174.0914 15188.1 7
175.0756 5515.5 2
176.0452 5853.9 2
178.0779 15951.2 7
179.0854 72916.4 35
180.0807 8343.6 4
180.0934 22920 11
181.0885 11084.3 5
181.1011 65214.1 32
182.0601 6904.7 3
182.097 16903.5 8
182.1091 71265.5 34
183.0679 78544.6 38
183.0807 18197 8
183.1169 36718.3 18
184.0522 10463.3 5
184.076 11167.6 5
184.1118 3679.6 1
185.0962 3848.1 1
186.0549 4803 2
186.0911 11374.6 5
187.0991 7054.1 3
188.107 347109.5 170
191.0853 30088.6 14
192.0933 91250.1 44
193.1012 20942.9 10
194.0562 6791.9 3
194.0964 11643.1 5
194.1092 13872.4 6
195.0803 16682.8 8
195.1055 3833 1
195.1169 15616.8 7
196.076 13068.8 6
196.1121 12241.9 6
196.1242 6999.1 3
197.1326 15726.2 7
198.0913 47687.6 23
199.0755 24963.8 12
200.0707 14859.1 7
200.1069 28099.9 13
201.0785 32488.7 15
201.1154 4384.3 2
204.0799 4248.2 2
205.101 9645.6 4
206.1087 4307 2
207.105 3947.6 1
207.1163 17129.4 8
208.1119 11709 5
209.0836 8758.3 4
209.0962 8582.7 4
209.1198 3641.2 1
210.0915 9861.1 4
210.1038 11930.5 5
211.0753 6606.3 3
212.1074 9608.4 4
212.1434 3421.2 1
213.0786 7185.2 3
214.0862 32934.8 16
215.0944 5320.4 2
216.1019 2035442.6 999
218.0959 4204 2
219.1039 5654 2
222.0908 6025 2
222.1276 5749.3 2
224.1072 5375.5 2
228.1024 5170.5 2
229.1098 5195.9 2
236.107 10879.5 5
237.1146 18622.8 9
242.0816 3483.7 1
244.1332 21249 10
250.1223 7273.9 3
252.1383 8057.5 3
254.1171 5688.3 2
268.1333 8223.2 4
270.1493 9409.5 4
//
