ACCESSION: MSBNK-Eawag-EQ333004
RECORD_TITLE: Tetrazepam; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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: splash10-0fc0-1690000000-9b2cabcfe30f022505fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0496 C3H6N+ 1 56.0495 1.68
58.0288 C2H4NO+ 1 58.0287 0.51
65.0385 C5H5+ 1 65.0386 -1.02
66.0465 C5H6+ 1 66.0464 1.79
67.0541 C5H7+ 1 67.0542 -1.29
68.0494 C4H6N+ 1 68.0495 -0.52
69.0698 C5H9+ 1 69.0699 -1.11
70.065 C4H8N+ 1 70.0651 -1.08
77.0384 C6H5+ 1 77.0386 -2.55
79.0541 C6H7+ 1 79.0542 -1.1
80.0494 C5H6N+ 1 80.0495 -1.07
81.0698 C6H9+ 1 81.0699 -1.19
82.065 C5H8N+ 1 82.0651 -1.04
83.0854 C6H11+ 1 83.0855 -1.89
91.0541 C7H7+ 1 91.0542 -1.94
93.0698 C7H9+ 1 93.0699 -0.72
94.065 C6H8N+ 1 94.0651 -1.65
95.049 C6H7O+ 1 95.0491 -1.07
95.073 C6H9N+ 1 95.073 0.2
95.0854 C7H11+ 1 95.0855 -1.23
96.0807 C6H10N+ 1 96.0808 -0.89
103.0541 C8H7+ 1 103.0542 -1.42
105.0448 C6H5N2+ 1 105.0447 0.91
105.0698 C8H9+ 1 105.0699 -1.11
106.0651 C7H8N+ 1 106.0651 -0.43
108.0807 C7H10N+ 1 108.0808 -0.42
109.0648 C7H9O+ 2 109.0648 -0.29
110.0964 C7H12N+ 1 110.0964 -0.6
116.0492 C8H6N+ 1 116.0495 -2.2
117.0571 C8H7N+ 1 117.0573 -1.8
118.0648 C8H8N+ 1 118.0651 -3.01
119.0602 C7H7N2+ 1 119.0604 -1.21
119.0728 C8H9N+ 1 119.073 -1.43
120.0806 C8H10N+ 1 120.0808 -1.71
125.0152 C7H6Cl+ 1 125.0153 -0.75
126.0227 C7H7Cl+ 1 126.0231 -3.01
127.0307 C7H8Cl+ 1 127.0309 -1.22
128.0617 C10H8+ 1 128.0621 -2.75
130.065 C9H8N+ 1 130.0651 -0.81
131.0728 C9H9N+ 1 131.073 -0.84
132.068 C8H8N2+ 1 132.0682 -1.81
139.0181 C7H6ClN+ 2 139.0183 -1.57
140.0259 C10H4O+ 2 140.0257 1.6
142.065 C10H8N+ 1 142.0651 -1.17
143.0602 C9H7N2+ 1 143.0604 -1.15
143.0729 C10H9N+ 1 143.073 0
144.0682 C9H8N2+ 1 144.0682 -0.28
144.0807 C10H10N+ 1 144.0808 -0.8
145.076 C9H9N2+ 1 145.076 -0.51
145.0889 C10H11N+ 1 145.0886 1.92
146.0836 C9H10N2+ 1 146.0838 -1.5
147.0679 C9H9NO+ 2 147.0679 -0.04
148.0756 C9H10NO+ 2 148.0757 -0.61
150.0103 C8H5ClN+ 2 150.0105 -1.55
151.0182 C8H6ClN+ 2 151.0183 -0.58
152.026 C8H7ClN+ 2 152.0262 -0.81
154.0417 C8H9ClN+ 2 154.0418 -0.93
155.0727 C11H9N+ 1 155.073 -1.55
155.0856 C12H11+ 1 155.0855 0.21
156.0675 C10H8N2+ 1 156.0682 -4.61
156.0805 C11H10N+ 1 156.0808 -1.89
157.0759 C10H9N2+ 1 157.076 -0.92
157.0884 C11H11N+ 1 157.0886 -1.28
158.0837 C10H10N2+ 1 158.0838 -0.82
158.0968 C11H12N+ 1 158.0964 2.62
159.0915 C10H11N2+ 1 159.0917 -1.16
160.0993 C10H12N2+ 1 160.0995 -1.25
162.0105 C9H5ClN+ 2 162.0105 -0.08
164.0259 C9H7ClN+ 2 164.0262 -1.24
165.0216 C8H6ClN2+ 2 165.0214 0.96
165.0337 C9H8ClN+ 2 165.034 -1.38
165.0697 C13H9+ 1 165.0699 -0.83
166.0416 C9H9ClN+ 2 166.0418 -1.29
166.0773 C13H10+ 1 166.0777 -2.24
167.0131 C8H6ClNO+ 1 167.0132 -0.86
167.0368 C8H8ClN2+ 2 167.0371 -1.21
167.073 C12H9N+ 1 167.073 0.35
167.0854 C13H11+ 1 167.0855 -1
168.0212 C8H7ClNO+ 1 168.0211 0.49
168.0808 C12H10N+ 1 168.0808 -0.09
168.0925 C13H12+ 1 168.0934 -4.83
169.0769 C11H9N2+ 1 169.076 4.94
169.0884 C12H11N+ 1 169.0886 -1.07
170.0839 C11H10N2+ 1 170.0838 0
170.096 C12H12N+ 1 170.0964 -2.21
171.0915 C11H11N2+ 1 171.0917 -0.96
171.104 C12H13N+ 1 171.1043 -1.29
172.0629 C10H8N2O+ 1 172.0631 -1.07
172.0993 C11H12N2+ 1 172.0995 -1.16
175.0305 C11H8Cl+ 1 175.0309 -2.31
176.0258 C13H4O+ 2 176.0257 0.53
177.0337 C10H8ClN+ 2 177.034 -1.29
178.0416 C10H9ClN+ 2 178.0418 -0.92
179.0369 C9H8ClN2+ 2 179.0371 -0.96
179.0497 C10H10ClN+ 2 179.0496 0.4
179.0852 C14H11+ 1 179.0855 -1.82
180.0209 C9H7ClNO+ 1 180.0211 -0.99
180.0449 C9H9ClN2+ 2 180.0449 0.35
180.0573 C10H11ClN+ 2 180.0575 -0.69
180.0805 C13H10N+ 1 180.0808 -1.42
180.0934 C14H12+ 1 180.0934 0.27
181.0527 C9H10ClN2+ 2 181.0527 0.1
181.0757 C12H9N2+ 1 181.076 -1.96
181.0885 C13H11N+ 1 181.0886 -0.56
182.0365 C9H9ClNO+ 1 182.0367 -1.03
182.0841 C12H10N2+ 1 182.0838 1.32
182.0963 C13H12N+ 1 182.0964 -0.69
183.0917 C12H11N2+ 1 183.0917 -0.08
183.1039 C13H13N+ 1 183.1043 -1.7
184.0994 C12H12N2+ 1 184.0995 -0.27
184.1116 C13H14N+ 1 184.1121 -2.48
185.1072 C12H13N2+ 1 185.1073 -0.51
185.1197 C13H15N+ 1 185.1199 -1.14
189.0341 C11H8ClN+ 2 189.034 0.43
190.0417 C11H9ClN+ 2 190.0418 -0.6
191.0495 C11H10ClN+ 2 191.0496 -0.57
192.0447 C10H9ClN2+ 2 192.0449 -0.72
192.0571 C14H8O+ 2 192.057 0.7
193.0526 C10H10ClN2+ 2 193.0527 -0.48
193.0882 C14H11N+ 1 193.0886 -1.97
194.0367 C10H9ClNO+ 1 194.0367 -0.14
194.0963 C14H12N+ 1 194.0964 -0.75
195.0683 C10H12ClN2+ 2 195.0684 -0.47
195.0914 C13H11N2+ 1 195.0917 -1.36
195.1041 C14H13N+ 1 195.1043 -0.82
196.0994 C13H12N2+ 1 196.0995 -0.36
196.1119 C14H14N+ 1 196.1121 -1.05
197.1072 C13H13N2+ 1 197.1073 -0.58
197.1197 C14H15N+ 1 197.1199 -1.02
198.115 C13H14N2+ 1 198.1151 -0.86
198.1275 C14H16N+ 1 198.1277 -0.94
199.0863 C12H11N2O+ 1 199.0866 -1.35
199.1354 C14H17N+ 1 199.1356 -0.86
200.0942 C12H12N2O+ 1 200.0944 -1.27
201.0337 C12H8ClN+ 2 201.034 -1.19
202.0415 C15H6O+ 2 202.0413 0.71
203.0368 C11H8ClN2+ 2 203.0371 -1.1
203.0492 C15H7O+ 2 203.0491 0.49
204.045 C11H9ClN2+ 2 204.0449 0.8
204.0573 C12H11ClN+ 2 204.0575 -0.7
205.0529 C14H7NO+ 2 205.0522 3.49
206.0367 C11H9ClNO+ 1 206.0367 -0.33
206.0601 C11H11ClN2+ 2 206.0605 -1.93
207.0683 C11H12ClN2+ 2 207.0684 -0.49
207.1041 C15H13N+ 1 207.1043 -0.97
208.112 C15H14N+ 1 208.1121 -0.41
209.0471 C10H10ClN2O+ 1 209.0476 -2.71
209.1073 C14H13N2+ 1 209.1073 0.07
209.1198 C15H15N+ 1 209.1199 -0.43
210.079 C13H10N2O+ 1 210.0788 0.98
210.1151 C14H14N2+ 1 210.1151 -0.33
210.127 C15H16N+ 1 210.1277 -3.41
211.0862 C13H11N2O+ 1 211.0866 -1.75
211.1228 C14H15N2+ 1 211.123 -0.69
212.0942 C13H12N2O+ 1 212.0944 -1.06
213.102 C13H13N2O+ 1 213.1022 -0.94
215.0499 C13H10ClN+ 2 215.0496 1.22
216.0574 C13H11ClN+ 2 216.0575 -0.29
217.0527 C12H10ClN2+ 2 217.0527 -0.2
217.0653 C13H12ClN+ 2 217.0653 0.01
218.0605 C12H11ClN2+ 2 218.0605 -0.03
218.0729 C13H13ClN+ 2 218.0731 -0.75
219.0683 C12H12ClN2+ 2 219.0684 -0.24
220.0887 C13H15ClN+ 2 220.0888 -0.24
221.0471 C11H10ClN2O+ 1 221.0476 -2.47
222.0907 C15H12NO+ 1 222.0913 -2.88
223.0634 C11H12ClN2O+ 1 223.0633 0.78
223.1225 C15H15N2+ 1 223.123 -1.99
224.0941 C14H12N2O+ 1 224.0944 -1.63
224.1054 C13H12N4+ 1 224.1056 -1.02
224.1308 C15H16N2+ 1 224.1308 -0.18
225.1021 C14H13N2O+ 1 225.1022 -0.66
225.1384 C15H17N2+ 1 225.1386 -1.22
226.1098 C14H14N2O+ 1 226.1101 -1.17
226.1462 C15H18N2+ 1 226.1464 -1.28
228.0568 C14H11ClN+ 1 228.0575 -2.65
229.0648 C14H12ClN+ 1 229.0653 -1.91
230.0729 C14H13ClN+ 1 230.0731 -0.84
231.0684 C13H12ClN2+ 2 231.0684 -0.01
231.0806 C14H14ClN+ 1 231.0809 -1.21
232.0885 C14H15ClN+ 1 232.0888 -1.05
233.0473 C12H10ClN2O+ 1 233.0476 -1.27
233.084 C16H11NO+ 2 233.0835 1.91
233.0962 C14H16ClN+ 1 233.0966 -1.58
234.1043 C14H17ClN+ 1 234.1044 -0.31
235.063 C12H12ClN2O+ 1 235.0633 -1.05
236.1065 C16H14NO+ 2 236.107 -2.04
237.1141 C16H15NO+ 2 237.1148 -2.89
239.1174 C15H15N2O+ 1 239.1179 -1.84
242.073 C15H13ClN+ 1 242.0731 -0.35
243.0691 C14H12ClN2+ 1 243.0684 2.95
244.0528 C14H11ClNO+ 1 244.0524 1.77
244.0886 C15H15ClN+ 1 244.0888 -0.75
245.0603 C14H12ClNO+ 1 245.0602 0.35
245.0837 C14H14ClN2+ 1 245.084 -1.23
246.0919 C14H15ClN2+ 1 246.0918 0.21
247.0628 C13H12ClN2O+ 1 247.0633 -1.73
253.1333 C16H17N2O+ 1 253.1335 -0.91
254.1411 C16H18N2O+ 1 254.1414 -0.88
259.063 C14H12ClN2O+ 1 259.0633 -0.99
259.0992 C15H16ClN2+ 1 259.0997 -1.82
260.0831 C15H15ClNO+ 1 260.0837 -2.11
261.0787 C14H14ClN2O+ 1 261.0789 -0.95
261.115 C15H18ClN2+ 1 261.1153 -1.12
272.0841 C16H15ClNO+ 1 272.0837 1.7
273.0782 C15H14ClN2O+ 1 273.0789 -2.59
274.0868 C15H15ClN2O+ 1 274.0867 0.14
289.1099 C16H18ClN2O+ 1 289.1102 -1.06
PK$NUM_PEAK: 209
PK$PEAK: m/z int. rel.int.
56.0496 347721.2 3
58.0288 2068481.9 19
65.0385 2253681.2 21
66.0465 248162.7 2
67.0541 20056930 191
68.0494 879218.2 8
69.0698 1478657.9 14
70.065 481319.6 4
77.0384 972831.1 9
79.0541 19170690 183
80.0494 1195428.1 11
81.0698 70374280 672
82.065 3929274.2 37
83.0854 1026235.9 9
91.0541 2935763.8 28
93.0698 4198926.5 40
94.065 340727.5 3
95.049 1405007.8 13
95.073 866748 8
95.0854 13032562 124
96.0807 7505124.5 71
103.0541 374863.4 3
105.0448 411429.5 3
105.0698 384457.3 3
106.0651 319669.5 3
108.0807 477264.9 4
109.0648 1727161 16
110.0964 7817505 74
116.0492 218649.5 2
117.0571 5207431 49
118.0648 1368018 13
119.0602 237945.8 2
119.0728 934904.2 8
120.0806 1761038.4 16
125.0152 1092026.8 10
126.0227 300059.8 2
127.0307 253520 2
128.0617 287415.4 2
130.065 1855222.8 17
131.0728 3325325.2 31
132.068 1175766.4 11
139.0181 382675.5 3
140.0259 3835394.2 36
142.065 260393.9 2
143.0602 1767325.8 16
143.0729 1780580 17
144.0682 1251827 11
144.0807 2154514.5 20
145.076 276568.3 2
145.0889 258851 2
146.0836 986446.8 9
147.0679 3047915.8 29
148.0756 489165.4 4
150.0103 1383375.4 13
151.0182 1076977 10
152.026 9957674 95
154.0417 36191768 345
155.0727 1466269.2 14
155.0856 323539.1 3
156.0675 275088.2 2
156.0805 1346423.5 12
157.0759 970629.8 9
157.0884 1093169.5 10
158.0837 234022.8 2
158.0968 214375.4 2
159.0915 501766.8 4
160.0993 863663.4 8
162.0105 212213 2
164.0259 16357640 156
165.0216 1526760.2 14
165.0337 1387437.9 13
165.0697 1241354.9 11
166.0416 5312724.5 50
166.0773 337621.8 3
167.0131 10265830 98
167.0368 1490146.2 14
167.073 2856734.2 27
167.0854 900188 8
168.0212 399916.9 3
168.0808 6158577 58
168.0925 309369.8 2
169.0769 1693449 16
169.0884 12072548 115
170.0839 1029260.5 9
170.096 1888017.6 18
171.0915 5694074 54
171.104 938465.1 8
172.0629 8934902 85
172.0993 9085619 86
175.0305 352331.4 3
176.0258 295631.3 2
177.0337 1440666.8 13
178.0416 17214532 164
179.0369 11873880 113
179.0497 985057 9
179.0852 1022425.9 9
180.0209 6110497.5 58
180.0449 2620176.5 25
180.0573 382078 3
180.0805 3456053.5 33
180.0934 941088.8 8
181.0527 1381823 13
181.0757 1141660.1 10
181.0885 8002615 76
182.0365 12991484 124
182.0841 3685109.2 35
182.0963 10271096 98
183.0917 10131572 96
183.1039 7917913 75
184.0994 4904358.5 46
184.1116 1923598.9 18
185.1072 6256066 59
185.1197 838733.6 8
189.0341 292004.3 2
190.0417 4806136.5 45
191.0495 4140143 39
192.0447 821174.2 7
192.0571 2641737.8 25
193.0526 4388833 41
193.0882 538269.3 5
194.0367 1079442 10
194.0963 6850738 65
195.0683 2184043.5 20
195.0914 1027823.6 9
195.1041 5780047.5 55
196.0994 1322974.9 12
196.1119 18065672 172
197.1072 41530584 396
197.1197 64455320 615
198.115 15692938 149
198.1275 29347688 280
199.0863 9209650 87
199.1354 1058382.9 10
200.0942 10554973 100
201.0337 1081997.1 10
202.0415 6284728.5 60
203.0368 2677775 25
203.0492 4556324.5 43
204.045 1101748.2 10
204.0573 14125766 134
205.0529 1735188.5 16
206.0367 366195.4 3
206.0601 932121.8 8
207.0683 8905621 85
207.1041 902054.5 8
208.112 8029422 76
209.0471 3719324.2 35
209.1073 1883245.1 17
209.1198 5579797 53
210.079 295788.6 2
210.1151 3314778 31
210.127 945237.6 9
211.0862 2863555 27
211.1228 6595563.5 63
212.0942 5091231.5 48
213.102 22066868 210
214.0415 1220879.625 11
215.0499 1926306.6 18
216.0574 5874749 56
217.0527 6072448.5 58
217.0653 8824324 84
218.0605 11941272 114
218.0729 4716355.5 45
219.0683 3295748.2 31
220.0887 1340134.2 12
221.0471 866475.4 8
222.0907 271914.2 2
223.0634 268253.5 2
223.1225 2434343.8 23
224.0941 279979.5 2
224.1054 274339.3 2
224.1308 415860 3
225.1021 104556200 999
225.1384 63832608 609
226.1098 48465040 463
226.1462 23471858 224
228.0568 2289544 21
229.0648 1103960.8 10
230.0729 8391476 80
231.0684 2931781 28
231.0806 2415334.5 23
232.0885 46371888 443
233.0473 773606.1 7
233.084 14365878 137
233.0962 4911046.5 46
234.1043 866041.9 8
235.063 23855532 227
236.1065 1182526.5 11
237.1141 1551343.2 14
239.1174 6930939 66
242.073 915881.2 8
243.0691 302491.2 2
244.0528 410981.7 3
244.0886 5511566 52
245.0603 451301.1 4
245.0837 7943008 75
246.0919 7601071.5 72
247.0628 2392131 22
253.1333 77582992 741
254.1411 22706376 216
259.063 959151.5 9
259.0992 2860377 27
260.0831 372258.9 3
261.0787 19387990 185
261.115 19897898 190
272.0841 260049.1 2
273.0782 458898.7 4
274.0868 382938.9 3
289.1099 62067636 593
//
