ACCESSION: MSBNK-Eawag-EQ333006
RECORD_TITLE: Tetrazepam; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3330
CH$NAME: Tetrazepam
CH$NAME: 7-chloro-5-(cyclohexen-1-yl)-1-methyl-3H-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H17ClN2O
CH$EXACT_MASS: 288.10294
CH$SMILES: CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CCCCC3
CH$IUPAC: InChI=1S/C16H17ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3
CH$LINK: KEGG
D07277
CH$LINK: PUBCHEM
CID:25215
CH$LINK: INCHIKEY
IQWYAQCHYZHJOS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
23551
CH$LINK: COMPTOX
DTXSID00146058
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 289.1101
MS$FOCUSED_ION: PRECURSOR_M/Z 289.1102
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-003s-1920000000-afce32e992dcf0ffa799
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.97
53.0022 C3HO+ 1 53.0022 1.11
53.0386 C4H5+ 1 53.0386 1.01
58.0287 C2H4NO+ 1 58.0287 -0.69
65.0385 C5H5+ 1 65.0386 -1.18
66.0464 C5H6+ 1 66.0464 -0.63
67.0416 C4H5N+ 1 67.0417 -0.61
67.0542 C5H7+ 1 67.0542 -1.14
68.0494 C4H6N+ 1 68.0495 -0.67
69.0698 C5H9+ 1 69.0699 -1.4
70.065 C4H8N+ 1 70.0651 -1.08
77.0385 C6H5+ 1 77.0386 -1.38
79.0541 C6H7+ 1 79.0542 -1.1
80.0494 C5H6N+ 1 80.0495 -0.94
80.062 C6H8+ 1 80.0621 -0.77
81.0698 C6H9+ 1 81.0699 -1.19
82.065 C5H8N+ 1 82.0651 -1.78
89.0384 C7H5+ 1 89.0386 -1.65
90.0463 C7H6+ 1 90.0464 -1.24
91.0541 C7H7+ 1 91.0542 -1.28
92.0491 C6H6N+ 1 92.0495 -3.75
93.0571 C6H7N+ 1 93.0573 -2.37
93.0698 C7H9+ 1 93.0699 -1.04
94.065 C6H8N+ 1 94.0651 -1.44
95.049 C6H7O+ 1 95.0491 -1.07
95.0728 C6H9N+ 1 95.073 -1.69
95.0854 C7H11+ 1 95.0855 -1.75
96.0806 C6H10N+ 1 96.0808 -2.35
98.9995 C5H4Cl+ 1 98.9996 -0.65
102.0465 C8H6+ 1 102.0464 0.57
103.0541 C8H7+ 1 103.0542 -0.94
104.0493 C7H6N+ 1 104.0495 -1.69
105.0446 C6H5N2+ 1 105.0447 -1.19
105.0572 C7H7N+ 1 105.0573 -1.34
106.0652 C7H8N+ 1 106.0651 0.23
108.0804 C7H10N+ 1 108.0808 -3.2
110.0962 C7H12N+ 1 110.0964 -1.96
113.0151 C6H6Cl+ 1 113.0153 -1.37
115.054 C9H7+ 1 115.0542 -1.62
116.0492 C8H6N+ 1 116.0495 -2.29
116.0619 C9H8+ 1 116.0621 -0.96
117.0571 C8H7N+ 1 117.0573 -1.46
118.0649 C8H8N+ 1 118.0651 -1.83
119.0604 C7H7N2+ 1 119.0604 0.21
119.0729 C8H9N+ 1 119.073 -0.85
120.0806 C8H10N+ 1 120.0808 -1.38
122.9994 C7H4Cl+ 1 122.9996 -1.99
125.0151 C7H6Cl+ 1 125.0153 -0.91
126.0229 C7H7Cl+ 1 126.0231 -1.03
127.031 C7H8Cl+ 1 127.0309 0.99
128.0491 C9H6N+ 1 128.0495 -2.54
128.062 C10H8+ 1 128.0621 -0.64
129.0571 C9H7N+ 1 129.0573 -1.63
129.0696 C10H9+ 1 129.0699 -2.3
130.065 C9H8N+ 1 130.0651 -0.74
131.0603 C8H7N2+ 1 131.0604 -0.57
131.0728 C9H9N+ 1 131.073 -0.84
132.0679 C8H8N2+ 1 132.0682 -1.97
132.0805 C9H10N+ 1 132.0808 -2.09
133.0647 C9H9O+ 2 133.0648 -0.61
134.06 C8H8NO+ 2 134.06 0.07
137.0029 C7H4ClN+ 1 137.0027 1.69
137.0151 C8H6Cl+ 1 137.0153 -0.98
138.0104 C7H5ClN+ 2 138.0105 -0.53
139.0181 C7H6ClN+ 2 139.0183 -1.71
139.0538 C11H7+ 1 139.0542 -2.85
140.026 C7H7ClN+ 2 140.0262 -1.24
140.0491 C10H6N+ 1 140.0495 -2.82
140.0617 C11H8+ 1 140.0621 -2.51
141.057 C10H7N+ 1 141.0573 -2.27
141.0696 C11H9+ 1 141.0699 -1.96
142.0652 C10H8N+ 1 142.0651 0.73
142.0775 C11H10+ 1 142.0777 -1.21
143.0603 C9H7N2+ 1 143.0604 -0.38
143.0728 C10H9N+ 1 143.073 -1.19
144.0683 C9H8N2+ 1 144.0682 0.35
144.0807 C10H10N+ 1 144.0808 -0.6
145.0645 C10H9O+ 1 145.0648 -1.73
145.0759 C9H9N2+ 1 145.076 -0.72
145.0885 C10H11N+ 1 145.0886 -0.9
146.06 C9H8NO+ 2 146.06 -0.34
146.0837 C9H10N2+ 1 146.0838 -1.3
147.0676 C9H9NO+ 2 147.0679 -1.67
147.0803 C10H11O+ 2 147.0804 -0.96
149.0152 C9H6Cl+ 1 149.0153 -0.57
150.0103 C8H5ClN+ 2 150.0105 -1.02
151.0182 C8H6ClN+ 2 151.0183 -0.78
152.0137 C7H5ClN2+ 2 152.0136 1.14
152.026 C8H7ClN+ 2 152.0262 -0.88
152.062 C12H8+ 1 152.0621 -0.47
153.0213 C7H6ClN2+ 2 153.0214 -0.54
153.0699 C12H9+ 1 153.0699 -0.11
154.0417 C8H9ClN+ 2 154.0418 -0.93
154.065 C11H8N+ 1 154.0651 -0.95
155.0602 C10H7N2+ 1 155.0604 -1
155.0728 C11H9N+ 1 155.073 -0.91
155.0855 C12H11+ 1 155.0855 -0.37
156.0682 C10H8N2+ 1 156.0682 -0.32
156.0807 C11H10N+ 1 156.0808 -0.49
157.0395 C9H5N2O+ 1 157.0396 -0.89
157.0759 C10H9N2+ 1 157.076 -0.86
157.0884 C11H11N+ 1 157.0886 -1.09
158.0838 C10H10N2+ 1 158.0838 -0.44
158.0962 C11H12N+ 1 158.0964 -1.43
159.0914 C10H11N2+ 1 159.0917 -1.73
160.0998 C10H12N2+ 1 160.0995 2.12
162.0105 C9H5ClN+ 2 162.0105 0.17
163.0181 C9H6ClN+ 2 163.0183 -1.46
163.0308 C10H8Cl+ 1 163.0309 -0.58
164.026 C9H7ClN+ 2 164.0262 -1.18
165.0214 C8H6ClN2+ 2 165.0214 0.17
165.0338 C9H8ClN+ 2 165.034 -1.32
165.0696 C13H9+ 1 165.0699 -1.37
166.029 C8H7ClN2+ 2 166.0292 -1.25
166.0416 C12H6O+ 2 166.0413 1.41
166.0652 C12H8N+ 1 166.0651 0.33
166.0774 C13H10+ 1 166.0777 -2
167.0131 C8H6ClNO+ 1 167.0132 -0.62
167.0728 C12H9N+ 1 167.073 -0.9
168.0679 C11H8N2+ 1 168.0682 -1.49
168.0806 C12H10N+ 1 168.0808 -1.11
169.0761 C11H9N2+ 1 169.076 0.39
169.0883 C12H11N+ 1 169.0886 -1.66
170.084 C11H10N2+ 1 170.0838 0.88
170.0961 C12H12N+ 1 170.0964 -1.68
171.0915 C11H11N2+ 1 171.0917 -1.14
171.1039 C12H13N+ 1 171.1043 -2.17
172.063 C10H8N2O+ 1 172.0631 -0.49
172.0992 C11H12N2+ 1 172.0995 -1.68
175.0182 C10H6ClN+ 2 175.0183 -0.62
175.0307 C11H8Cl+ 1 175.0309 -1.34
176.0261 C10H7ClN+ 2 176.0262 -0.08
177.0338 C10H8ClN+ 2 177.034 -1.12
178.029 C9H7ClN2+ 2 178.0292 -1.33
178.0416 C10H9ClN+ 2 178.0418 -0.92
178.0775 C14H10+ 1 178.0777 -0.91
179.0489 C13H7O+ 2 179.0491 -1.24
179.0728 C13H9N+ 1 179.073 -0.62
179.0853 C14H11+ 1 179.0855 -1.04
180.021 C9H7ClNO+ 1 180.0211 -0.49
180.0806 C13H10N+ 1 180.0808 -1.09
181.076 C12H9N2+ 1 181.076 -0.03
181.0883 C13H11N+ 1 181.0886 -1.5
182.0837 C12H10N2+ 1 182.0838 -1.1
182.0962 C13H12N+ 1 182.0964 -0.97
183.0914 C12H11N2+ 1 183.0917 -1.34
183.104 C13H13N+ 1 183.1043 -1.26
184.0994 C12H12N2+ 1 184.0995 -0.32
184.1118 C13H14N+ 1 184.1121 -1.61
185.1072 C12H13N2+ 1 185.1073 -0.73
188.026 C11H7ClN+ 2 188.0262 -0.76
189.0343 C11H8ClN+ 2 189.034 1.49
190.0417 C11H9ClN+ 2 190.0418 -0.81
191.037 C10H8ClN2+ 2 191.0371 -0.33
191.0495 C11H10ClN+ 2 191.0496 -0.67
192.0447 C10H9ClN2+ 2 192.0449 -0.87
192.0568 C14H8O+ 2 192.057 -0.66
192.0805 C14H10N+ 1 192.0808 -1.18
193.0526 C10H10ClN2+ 2 193.0527 -0.32
193.0885 C14H11N+ 1 193.0886 -0.26
194.0963 C14H12N+ 1 194.0964 -0.85
195.0915 C13H11N2+ 1 195.0917 -0.95
195.1037 C14H13N+ 1 195.1043 -2.57
196.0994 C13H12N2+ 1 196.0995 -0.56
196.1118 C14H14N+ 1 196.1121 -1.46
197.1071 C13H13N2+ 1 197.1073 -1.19
197.1195 C14H15N+ 1 197.1199 -1.83
198.0787 C12H10N2O+ 1 198.0788 -0.43
198.091 C13H12NO+ 2 198.0913 -1.47
198.1149 C13H14N2+ 1 198.1151 -1.41
198.1274 C14H16N+ 1 198.1277 -1.49
199.0863 C12H11N2O+ 1 199.0866 -1.25
200.0939 C12H12N2O+ 1 200.0944 -2.57
201.0335 C15H5O+ 2 201.0335 0.29
202.0414 C15H6O+ 2 202.0413 0.56
203.0367 C14H5NO+ 2 203.0366 0.86
203.0491 C15H7O+ 2 203.0491 -0.35
204.0459 C11H9ClN2+ 1 204.0449 4.77
204.0573 C12H11ClN+ 2 204.0575 -0.85
205.0524 C14H7NO+ 2 205.0522 1.05
207.0682 C11H12ClN2+ 2 207.0684 -0.88
207.0917 C14H11N2+ 1 207.0917 0.07
207.1036 C15H13N+ 1 207.1043 -3.19
208.1119 C15H14N+ 1 208.1121 -0.99
209.071 C13H9N2O+ 1 209.0709 0.05
209.107 C14H13N2+ 1 209.1073 -1.31
210.0785 C13H10N2O+ 1 210.0788 -1.31
210.115 C14H14N2+ 1 210.1151 -0.67
211.0865 C13H11N2O+ 1 211.0866 -0.38
211.1227 C14H15N2+ 1 211.123 -1.35
212.0942 C13H12N2O+ 1 212.0944 -0.87
213.102 C13H13N2O+ 1 213.1022 -1.26
214.0416 C13H9ClN+ 2 214.0418 -0.86
215.0492 C16H7O+ 2 215.0491 0.27
216.0449 C12H9ClN2+ 2 216.0449 0.1
216.0573 C13H11ClN+ 2 216.0575 -0.57
217.0526 C12H10ClN2+ 2 217.0527 -0.47
217.0647 C16H9O+ 2 217.0648 -0.65
218.0367 C12H9ClNO+ 1 218.0367 -0.31
218.0606 C12H11ClN2+ 2 218.0605 0.15
218.0727 C16H10O+ 2 218.0726 0.43
219.0683 C12H12ClN2+ 2 219.0684 -0.47
223.0868 C14H11N2O+ 1 223.0866 1.03
223.1227 C15H15N2+ 1 223.123 -1.41
224.094 C14H12N2O+ 1 224.0944 -1.94
225.1021 C14H13N2O+ 1 225.1022 -0.8
225.1384 C15H17N2+ 1 225.1386 -1.18
226.1097 C14H14N2O+ 1 226.1101 -1.79
228.0571 C14H11ClN+ 1 228.0575 -1.46
229.0527 C13H10ClN2+ 2 229.0527 0.16
230.0727 C14H13ClN+ 1 230.0731 -1.88
231.0321 C12H8ClN2O+ 1 231.032 0.75
231.0683 C13H12ClN2+ 2 231.0684 -0.44
232.0884 C14H15ClN+ 1 232.0888 -1.44
233.0838 C16H11NO+ 2 233.0835 1.39
237.1023 C15H13N2O+ 1 237.1022 0.21
239.1175 C15H15N2O+ 1 239.1179 -1.5
243.0681 C14H12ClN2+ 1 243.0684 -0.87
244.0523 C14H11ClNO+ 1 244.0524 -0.16
245.0478 C13H10ClN2O+ 1 245.0476 0.87
245.0838 C14H14ClN2+ 1 245.084 -0.99
247.0629 C13H12ClN2O+ 1 247.0633 -1.65
253.1332 C16H17N2O+ 1 253.1335 -1.46
259.0632 C14H12ClN2O+ 1 259.0633 -0.26
PK$NUM_PEAK: 225
PK$PEAK: m/z int. rel.int.
50.0151 213117 3
53.0022 226337.1 3
53.0386 268669.6 4
58.0287 2590653.8 44
65.0385 4963401.5 84
66.0464 1307393.2 22
67.0416 1636469.4 27
67.0542 19944908 339
68.0494 1571319.4 26
69.0698 505932.8 8
70.065 308678.4 5
77.0385 1961936.2 33
79.0541 28405564 484
80.0494 1832657.9 31
80.062 353523.5 6
81.0698 26716042 455
82.065 1884204.1 32
89.0384 1986602.9 33
90.0463 348499.5 5
91.0541 9245406 157
92.0491 250478 4
93.0571 339564.2 5
93.0698 1923454.8 32
94.065 798084.4 13
95.049 5230532 89
95.0728 521440.8 8
95.0854 1438017 24
96.0806 1027438.6 17
98.9995 938615.7 16
102.0465 311960.5 5
103.0541 1142804.5 19
104.0493 1096445.4 18
105.0446 2311658.8 39
105.0572 227392.7 3
106.0652 285007.1 4
108.0804 233856.8 3
110.0962 1100321.4 18
113.0151 433351.5 7
115.054 4212875 71
116.0492 1766351.2 30
116.0619 456793.1 7
117.0571 18097016 308
118.0649 5725545.5 97
119.0604 269312.7 4
119.0729 3183604 54
120.0806 1387569.8 23
122.9994 460942.8 7
125.0151 7100134.5 121
126.0229 1342200.2 22
127.031 278990.1 4
128.0491 1592307 27
128.062 2795782.5 47
129.0571 1152710.9 19
129.0696 3284587.8 55
130.065 9002851 153
131.0603 921280.9 15
131.0728 5697771 97
132.0679 1195576.6 20
132.0805 198157.5 3
133.0647 171313.4 2
134.06 319765.2 5
137.0029 312055.7 5
137.0151 241901.3 4
138.0104 3776227.8 64
139.0181 3028906.8 51
139.0538 211526.3 3
140.026 4686958.5 79
140.0491 942669.1 16
140.0617 389789.6 6
141.057 969396.9 16
141.0696 3858489 65
142.0652 2078479.9 35
142.0775 426927.5 7
143.0603 15459847 263
143.0728 9540436 162
144.0683 4116517.2 70
144.0807 9175860 156
145.0645 356834.6 6
145.0759 931002.2 15
145.0885 1361488.1 23
146.06 1187626.6 20
146.0837 1388765.8 23
147.0676 1569382.1 26
147.0803 452125.7 7
149.0152 1720332.8 29
150.0103 2157747.2 36
151.0182 4230951 72
152.0137 315580.8 5
152.026 3160076.5 53
152.062 1982003.6 33
153.0213 384013.8 6
153.0699 2656836.8 45
154.0417 12760534 217
154.065 12761877 217
155.0602 3852730.2 65
155.0728 5713568 97
155.0855 447271.6 7
156.0682 2749243.2 46
156.0807 10913434 186
157.0395 792939.9 13
157.0759 5053082.5 86
157.0884 5687178.5 96
158.0838 871682.2 14
158.0962 1304955.2 22
159.0914 274780.1 4
160.0998 227701.8 3
162.0105 1799544.1 30
163.0181 395819 6
163.0308 351421.3 5
164.026 16138779 275
165.0214 2755936.2 46
165.0338 2203348.5 37
165.0696 5169264 88
166.029 274862.5 4
166.0416 1004957.9 17
166.0652 3108863.5 52
166.0774 1335725.8 22
167.0131 3346960.8 57
167.0728 18644390 317
168.0679 3352551.5 57
168.0806 25025864 426
169.0761 8471006 144
169.0883 13159204 224
170.084 6138093.5 104
170.0961 12016614 204
171.0915 17741378 302
171.1039 1089883 18
172.063 2562940.8 43
172.0992 4392295.5 74
175.0182 1364800.6 23
175.0307 463058.9 7
176.0261 2686304 45
177.0338 4886258 83
178.029 1276418.2 21
178.0416 12777703 217
178.0775 1135120 19
179.0489 429558 7
179.0728 825151.1 14
179.0853 1366218.1 23
180.021 2384326 40
180.0806 20600802 351
181.076 10767695 183
181.0883 17832732 303
182.0837 27700406 472
182.0962 24797024 422
183.0914 27979566 476
183.104 22358000 381
184.0994 3372416 57
184.1118 1412802.5 24
185.1072 5449719 92
188.026 2692576.2 45
189.0343 283391.1 4
190.0417 7251779.5 123
191.037 2276684.5 38
191.0495 5885912.5 100
192.0447 1238005.2 21
192.0568 1581835.1 26
192.0805 1318796 22
193.0526 2366484.2 40
193.0885 3191956.2 54
194.0963 9673255 164
195.0915 6534472 111
195.1037 1396331.6 23
196.0994 6714520.5 114
196.1118 23996770 409
197.1071 58603468 999
197.1195 7889643.5 134
198.0787 1255098.5 21
198.091 823829.7 14
198.1149 4184449.2 71
198.1274 8046254.5 137
199.0863 10152813 173
200.0939 1899938.1 32
201.0335 3298948 56
202.0414 8290948.5 141
203.0367 8463419 144
203.0491 1082894.2 18
204.0459 606568.5 10
204.0573 5824536.5 99
205.0524 1775292.1 30
207.0682 1153291.4 19
207.0917 360008.8 6
207.1036 257455.3 4
208.1119 3603381 61
209.071 327550.8 5
209.107 3601818.5 61
210.0785 1191748.6 20
210.115 1760235.6 30
211.0865 4341240.5 74
211.1227 2976934 50
212.0942 1756797.5 29
213.102 4678809.5 79
214.0416 2899721.8 49
215.0367 2758702.5 47
215.0492 1311589.9 22
216.0449 1518638.1 25
216.0573 6817182 116
217.0526 14147297 241
217.0647 1621299 27
218.0367 993118.5 16
218.0606 6337011 108
218.0727 955514.6 16
219.0683 1097951.4 18
223.0868 448786.8 7
223.1227 1406579 23
224.094 264841.5 4
225.1021 41417192 706
225.1384 10170299 173
226.1097 3003645.8 51
228.0571 3279117 55
229.0527 1277896.9 21
230.0727 1775964.6 30
231.0321 757397.4 12
231.0683 1881522.5 32
232.0884 2937679 50
233.0838 1037216.8 17
237.1023 285528.4 4
239.1175 1083109.6 18
243.0681 377375.2 6
244.0523 772282.9 13
245.0478 1151427 19
245.0838 3943697.2 67
247.0629 262504.7 4
253.1332 3817332.5 65
259.0632 243910.1 4
//
