ACCESSION: MSBNK-Eawag-EQ333003
RECORD_TITLE: Tetrazepam; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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: splash10-000i-0190000000-133e43f99f45b667ff8d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.84
79.0541 C6H7+ 1 79.0542 -1.22
81.0698 C6H9+ 1 81.0699 -1.19
93.0698 C7H9+ 1 93.0699 -1.25
95.0854 C7H11+ 1 95.0855 -1.02
96.0807 C6H10N+ 1 96.0808 -0.89
109.0647 C7H9O+ 1 109.0648 -0.84
110.0963 C7H12N+ 1 110.0964 -1.05
120.0806 C8H10N+ 1 120.0808 -1.38
140.026 C7H7ClN+ 2 140.0262 -1.38
147.0677 C9H9NO+ 2 147.0679 -1.26
148.0757 C9H10NO+ 2 148.0757 -0.21
152.0261 C8H7ClN+ 2 152.0262 -0.48
154.0416 C8H9ClN+ 2 154.0418 -1.13
164.0259 C12H4O+ 2 164.0257 1.36
166.0417 C9H9ClN+ 2 166.0418 -0.74
167.0131 C8H6ClNO+ 1 167.0132 -1.04
167.0368 C8H8ClN2+ 2 167.0371 -1.21
169.0885 C12H11N+ 1 169.0886 -0.6
172.0631 C10H8N2O+ 1 172.0631 -0.2
172.0991 C11H12N2+ 1 172.0995 -2.21
178.0416 C10H9ClN+ 2 178.0418 -1.14
179.0369 C9H8ClN2+ 2 179.0371 -0.96
180.0209 C9H7ClNO+ 1 180.0211 -0.99
181.0526 C9H10ClN2+ 2 181.0527 -0.4
181.0885 C13H11N+ 1 181.0886 -0.39
182.0365 C9H9ClNO+ 1 182.0367 -0.98
182.0962 C13H12N+ 1 182.0964 -1.29
183.0918 C12H11N2+ 1 183.0917 0.85
183.1043 C13H13N+ 1 183.1043 0.32
185.1073 C12H13N2+ 1 185.1073 0.03
190.0417 C11H9ClN+ 2 190.0418 -0.81
192.0573 C11H11ClN+ 2 192.0575 -0.9
193.0525 C10H10ClN2+ 2 193.0527 -1.05
194.0963 C14H12N+ 1 194.0964 -0.7
195.0684 C10H12ClN2+ 2 195.0684 -0.01
195.1041 C14H13N+ 1 195.1043 -0.93
196.1118 C14H14N+ 1 196.1121 -1.2
197.1073 C13H13N2+ 1 197.1073 -0.23
197.1197 C14H15N+ 1 197.1199 -0.82
198.115 C13H14N2+ 1 198.1151 -0.55
198.1276 C14H16N+ 1 198.1277 -0.74
199.0864 C12H11N2O+ 1 199.0866 -0.9
200.0941 C12H12N2O+ 1 200.0944 -1.62
202.0413 C15H6O+ 2 202.0413 0.12
203.0493 C15H7O+ 2 203.0491 0.93
204.0574 C12H11ClN+ 2 204.0575 -0.46
207.0683 C11H12ClN2+ 2 207.0684 -0.21
208.112 C15H14N+ 1 208.1121 -0.22
209.0475 C10H10ClN2O+ 1 209.0476 -0.51
209.1199 C15H15N+ 1 209.1199 -0.24
210.1152 C14H14N2+ 1 210.1151 0.29
211.1227 C14H15N2+ 1 211.123 -1.21
212.0941 C13H12N2O+ 1 212.0944 -1.29
213.1021 C13H13N2O+ 1 213.1022 -0.8
216.0575 C13H11ClN+ 2 216.0575 0.12
217.0653 C13H12ClN+ 2 217.0653 0.28
218.0608 C12H11ClN2+ 2 218.0605 1.34
218.0731 C13H13ClN+ 2 218.0731 0.17
219.0684 C12H12ClN2+ 2 219.0684 0.13
220.0886 C13H15ClN+ 2 220.0888 -0.52
223.0634 C11H12ClN2O+ 1 223.0633 0.37
225.1021 C14H13N2O+ 1 225.1022 -0.44
225.1384 C15H17N2+ 1 225.1386 -0.95
226.1099 C14H14N2O+ 1 226.1101 -0.86
226.1462 C15H18N2+ 1 226.1464 -0.93
229.0648 C14H12ClN+ 1 229.0653 -2.05
230.0729 C14H13ClN+ 1 230.0731 -0.75
231.0805 C14H14ClN+ 1 231.0809 -1.72
232.0886 C14H15ClN+ 1 232.0888 -0.75
233.0841 C16H11NO+ 2 233.0835 2.38
233.0965 C14H16ClN+ 1 233.0966 -0.51
234.1042 C14H17ClN+ 1 234.1044 -1.08
235.0631 C12H12ClN2O+ 1 235.0633 -0.63
237.1148 C16H15NO+ 2 237.1148 0.06
239.1175 C15H15N2O+ 1 239.1179 -1.5
244.0887 C15H15ClN+ 1 244.0888 -0.18
245.0842 C14H14ClN2+ 1 245.084 0.68
246.0917 C14H15ClN2+ 1 246.0918 -0.48
247.0632 C13H12ClN2O+ 1 247.0633 -0.35
253.1334 C16H17N2O+ 1 253.1335 -0.59
254.1412 C16H18N2O+ 1 254.1414 -0.84
259.1004 C15H16ClN2+ 1 259.0997 2.77
260.0834 C15H15ClNO+ 1 260.0837 -1.03
260.1074 C15H17ClN2+ 1 260.1075 -0.11
261.0788 C14H14ClN2O+ 1 261.0789 -0.37
261.115 C15H18ClN2+ 1 261.1153 -0.97
289.1099 C16H18ClN2O+ 1 289.1102 -1.06
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
67.0542 7083750 13
79.0541 4820268.5 9
81.0698 37893832 74
93.0698 1173557.4 2
95.0854 10232722 19
96.0807 5213451.5 10
109.0647 5237577 10
110.0963 5767599 11
120.0806 1237996.9 2
140.026 1990195.2 3
147.0677 1706816.1 3
148.0757 1076545.6 2
152.0261 5254069.5 10
154.0416 18780538 36
164.0259 4884298.5 9
166.0417 2824479.8 5
167.0131 3334462.5 6
167.0368 1362210.2 2
169.0885 1077648.8 2
172.0631 1849699.4 3
172.0991 1025621.1 2
178.0416 6078386 11
179.0369 4320782.5 8
180.0209 4295108.5 8
181.0526 2102632 4
181.0885 1318964.8 2
182.0365 19283166 37
182.0962 1520116.2 2
183.0918 1839136.5 3
183.1043 1091317.1 2
185.1073 531642.9 1
190.0417 1184863.5 2
192.0573 810264.3 1
193.0525 2586220.5 5
194.0963 1257808.1 2
195.0684 2469023.2 4
195.1041 2508788 4
196.1118 5772129 11
197.1073 6719818.5 13
197.1197 29371394 57
198.115 3448633.8 6
198.1276 7473273.5 14
199.0864 2288182.8 4
200.0941 3142370.8 6
202.0413 1458276 2
203.0493 1300051.1 2
204.0574 3439592.5 6
207.0683 1915460.8 3
208.112 3104754.2 6
209.0475 2271362 4
209.1199 4459377.5 8
210.1152 1404904.2 2
211.1227 1214924.1 2
212.0941 1638835.5 3
213.1021 10621663 20
216.0575 2000028.9 3
217.0653 2844234.5 5
218.0608 1525702.5 2
218.0731 2957675.5 5
219.0684 1329720 2
220.0886 1628466.1 3
223.0634 1179140.4 2
225.1021 37518612 73
225.1384 51054572 99
226.1099 20824082 40
226.1462 24292060 47
229.0648 814046.6 1
230.0729 7900088 15
231.0805 1925349.8 3
232.0886 61442176 120
233.0841 7317335 14
233.0965 6666408.5 13
234.1042 1096655.5 2
235.0631 24376416 47
237.1148 1631330.8 3
239.1175 3787151.5 7
244.0887 9213000 17
245.0842 1735703.5 3
246.0917 4976433.5 9
247.0632 1460168.5 2
253.1334 108812600 212
254.1412 78507936 153
259.1004 1692990.4 3
260.0834 938590.4 1
260.1074 813477.4 1
261.0788 24678320 48
261.115 50383552 98
289.1099 511465408 999
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