ACCESSION: MSBNK-Eawag-EQ360807
RECORD_TITLE: Nordiazepam; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3608
CH$NAME: Nordiazepam
CH$NAME: Nordazepam (1-Demethyldiazepam)
CH$NAME: 7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H11ClN2O
CH$EXACT_MASS: 270.05599
CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
CH$LINK: CAS
1088-11-5
CH$LINK: CHEBI
111762
CH$LINK: KEGG
C07486
CH$LINK: PUBCHEM
CID:2997
CH$LINK: INCHIKEY
AKPLHCDWDRPJGD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2890
CH$LINK: COMPTOX
DTXSID2049000
AC$INSTRUMENT: Q Exactive Plus 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 120 (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$CHROMATOGRAPHY: RETENTION_TIME 9.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 271.0623
MS$FOCUSED_ION: PRECURSOR_M/Z 271.0633
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
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: splash10-0f6x-4900000000-7cc6b852b0d715a021c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.83
51.0229 C4H3+ 1 51.0229 -1.3
52.018 C3H2N+ 1 52.0182 -3.18
52.0307 C4H4+ 1 52.0308 -0.8
53.0021 C3HO+ 1 53.0022 -0.96
53.0385 C4H5+ 1 53.0386 -0.69
54.0338 C3H4N+ 1 54.0338 -1.03
55.0177 C3H3O+ 1 55.0178 -1.84
61.9791 CHClN+ 1 61.9792 -1.5
62.015 C5H2+ 1 62.0151 -2.28
63.0228 C5H3+ 1 63.0229 -1.21
63.9947 CH3ClN+ 1 63.9949 -1.93
64.0181 C4H2N+ 1 64.0182 -1.8
64.0307 C5H4+ 1 64.0308 -0.96
65.0385 C5H5+ 1 65.0386 -1.18
66.0463 C5H6+ 1 66.0464 -1.99
67.0416 C4H5N+ 1 67.0417 -0.61
67.0542 C5H7+ 1 67.0542 -1.14
72.9838 C3H2Cl+ 1 72.984 -1.56
74.0149 C6H2+ 1 74.0151 -2.99
75.0228 C6H3+ 1 75.0229 -1.69
76.018 C5H2N+ 1 76.0182 -2.05
76.0306 C6H4+ 1 76.0308 -2.26
77.0384 C6H5+ 1 77.0386 -2.03
78.0337 C5H4N+ 1 78.0338 -1.61
78.0463 C6H6+ 1 78.0464 -1.56
79.0415 C5H5N+ 1 79.0417 -1.53
79.0541 C6H7+ 1 79.0542 -1.98
80.0493 C5H6N+ 1 80.0495 -1.94
81.0334 C5H5O+ 1 81.0335 -0.63
84.9838 C4H2Cl+ 1 84.984 -2.05
86.9995 C4H4Cl+ 1 86.9996 -1.08
87.0228 C7H3+ 1 87.0229 -0.99
87.9947 C3H3ClN+ 2 87.9949 -1.51
88.0181 C6H2N+ 1 88.0182 -0.52
88.0306 C7H4+ 1 88.0308 -1.95
89.0385 C7H5+ 1 89.0386 -1.31
90.0338 C6H4N+ 1 90.0338 -0.51
90.0463 C7H6+ 1 90.0464 -0.8
91.0541 C7H7+ 1 91.0542 -1.06
92.0255 C6H4O+ 1 92.0257 -1.7
92.0494 C6H6N+ 1 92.0495 -1.26
93.0334 C6H5O+ 1 93.0335 -0.98
94.0412 C6H6O+ 1 94.0413 -0.92
95.049 C6H7O+ 1 95.0491 -1.17
96.0442 C5H6NO+ 1 96.0444 -1.67
96.9839 C5H2Cl+ 1 96.984 -0.76
97.9791 C4HClN+ 1 97.9792 -0.85
98.9995 C5H4Cl+ 1 98.9996 -1.36
100.0073 C5H5Cl+ 1 100.0074 -1.39
100.0181 C7H2N+ 1 100.0182 -0.75
101.0026 C4H4ClN+ 2 101.0027 -0.38
102.0337 C7H4N+ 1 102.0338 -1.03
103.0415 C7H5N+ 1 103.0417 -1.17
104.0493 C7H6N+ 1 104.0495 -1.5
105.0446 C6H5N2+ 1 105.0447 -1.09
105.0572 C7H7N+ 1 105.0573 -1.15
106.065 C7H8N+ 1 106.0651 -1.37
109.0646 C7H9O+ 1 109.0648 -2.03
110.0596 C6H8NO+ 1 110.06 -4
110.9994 C6H4Cl+ 1 110.9996 -1.75
111.044 C6H7O2+ 1 111.0441 -0.77
111.9947 C5H3ClN+ 2 111.9949 -1.55
112.0071 C6H5Cl+ 1 112.0074 -2.85
113.0151 C6H6Cl+ 1 113.0153 -1.37
114.0104 C5H5ClN+ 2 114.0105 -1.26
114.0337 C8H4N+ 1 114.0338 -1.01
115.0289 C7H3N2+ 1 115.0291 -1.95
115.0414 C8H5N+ 1 115.0417 -2.53
115.0542 C9H7+ 1 115.0542 -0.58
116.0366 C7H4N2+ 1 116.0369 -2.32
116.0493 C8H6N+ 1 116.0495 -1.34
117.0571 C8H7N+ 1 117.0573 -1.37
118.0286 C7H4NO+ 2 118.0287 -0.85
120.0443 C7H6NO+ 2 120.0444 -0.92
121.0397 C6H5N2O+ 1 121.0396 0.25
122.9994 C7H4Cl+ 1 122.9996 -1.42
123.9948 C6H3ClN+ 2 123.9949 -0.51
125.0025 C6H4ClN+ 2 125.0027 -1.11
126.0102 C9H2O+ 2 126.01 1.7
126.0462 C10H6+ 1 126.0464 -1.76
127.0182 C6H6ClN+ 2 127.0183 -1.17
128.0495 C9H6N+ 1 128.0495 -0.2
128.0621 C10H8+ 1 128.0621 0.14
129.01 C6H6ClO+ 1 129.0102 -1.54
129.0445 C8H5N2+ 1 129.0447 -1.35
130.0053 C5H5ClNO+ 1 130.0054 -0.98
130.0399 C7H4N3+ 1 130.04 -0.8
130.0524 C8H6N2+ 1 130.0525 -1.07
131.0603 C8H7N2+ 1 131.0604 -0.87
132.0441 C8H6NO+ 1 132.0444 -2.12
132.0681 C8H8N2+ 1 132.0682 -0.53
133.052 C8H7NO+ 2 133.0522 -1.32
134.0599 C8H8NO+ 2 134.06 -0.75
135.0313 C4H8ClN2O+ 1 135.032 -4.79
135.9948 C7H3ClN+ 2 135.9949 -0.1
137.0024 C10HO+ 2 137.0022 1.67
137.0385 C11H5+ 1 137.0386 -0.27
138.0104 C7H5ClN+ 2 138.0105 -0.89
139.0056 C6H4ClN2+ 2 139.0058 -1.1
139.0542 C11H7+ 1 139.0542 -0.48
140.026 C7H7ClN+ 2 140.0262 -1.24
140.0493 C10H6N+ 1 140.0495 -1.33
145.0644 C10H9O+ 1 145.0648 -2.63
146.0597 C9H8NO+ 1 146.06 -2.06
147.0551 C8H7N2O+ 1 147.0553 -0.95
150.0104 C8H5ClN+ 2 150.0105 -0.76
150.0463 C12H6+ 1 150.0464 -0.81
151.0541 C12H7+ 1 151.0542 -0.84
152.0619 C12H8+ 1 152.0621 -0.93
153.0572 C11H7N+ 1 153.0573 -0.85
153.0698 C12H9+ 1 153.0699 -0.76
154.0053 C7H5ClNO+ 1 154.0054 -0.51
154.0651 C11H8N+ 1 154.0651 -0.49
155.0601 C10H7N2+ 1 155.0604 -1.84
155.0727 C11H9N+ 1 155.073 -1.42
156.0806 C11H10N+ 1 156.0808 -1.13
158.0472 C9H6N2O+ 1 158.0475 -1.42
162.0416 C8H6N2O2+ 1 162.0424 -4.93
163.0056 C8H4ClN2+ 2 163.0058 -1.18
163.054 C13H7+ 1 163.0542 -1.08
164.0008 C10N2O+ 1 164.0005 1.8
164.0497 C12H6N+ 1 164.0495 1.31
164.0618 C13H8+ 1 164.0621 -1.41
165.0213 C8H6ClN2+ 2 165.0214 -0.86
165.0697 C13H9+ 1 165.0699 -0.89
166.0053 C8H5ClNO+ 1 166.0054 -0.95
166.0649 C12H8N+ 1 166.0651 -1.12
166.0774 C13H10+ 1 166.0777 -2
167.0726 C12H9N+ 1 167.073 -1.98
168.0567 C12H8O+ 2 168.057 -1.29
168.0805 C12H10N+ 1 168.0808 -1.88
169.0646 C12H9O+ 2 169.0648 -1.13
170.0597 C11H8NO+ 2 170.06 -1.88
173.0154 C11H6Cl+ 1 173.0153 0.96
174.0104 C10H5ClN+ 2 174.0105 -0.42
177.057 C13H7N+ 1 177.0573 -1.47
178.0649 C13H8N+ 1 178.0651 -1.04
179.0609 C12H7N2+ 1 179.0604 2.99
179.0727 C13H9N+ 1 179.073 -1.34
180.0806 C13H10N+ 1 180.0808 -1.14
181.0758 C12H9N2+ 1 181.076 -1.24
181.0886 C13H11N+ 1 181.0886 0.05
182.0597 C12H8NO+ 2 182.06 -1.7
183.0678 C12H9NO+ 2 183.0679 -0.47
188.0492 C14H6N+ 1 188.0495 -1.68
189.0572 C14H7N+ 1 189.0573 -0.43
190.0649 C14H8N+ 1 190.0651 -1.19
191.0727 C14H9N+ 1 191.073 -1.47
192.0678 C13H8N2+ 1 192.0682 -1.92
192.0806 C14H10N+ 1 192.0808 -0.81
193.052 C13H7NO+ 2 193.0522 -1.12
193.0761 C13H9N2+ 1 193.076 0.34
193.0887 C14H11N+ 1 193.0886 0.25
196.0517 C10H11ClNO+ 1 196.0524 -3.31
196.0756 C13H10NO+ 1 196.0757 -0.41
199.0306 C13H8Cl+ 1 199.0309 -1.58
200.026 C12H7ClN+ 2 200.0262 -0.77
201.0336 C15H5O+ 2 201.0335 0.44
205.0759 C14H9N2+ 1 205.076 -0.75
206.0837 C14H10N2+ 1 206.0838 -0.73
207.0674 C14H9NO+ 2 207.0679 -2.44
207.0915 C14H11N2+ 1 207.0917 -0.99
208.0995 C14H12N2+ 1 208.0995 0
211.0624 C10H12ClN2O+ 1 211.0633 -4.25
213.0339 C13H8ClN+ 1 213.034 -0.46
214.0417 C13H9ClN+ 1 214.0418 -0.58
216.0678 C15H8N2+ 1 216.0682 -2.03
217.0759 C15H9N2+ 1 217.076 -0.57
218.0838 C15H10N2+ 1 218.0838 -0.27
219.068 C15H9NO+ 2 219.0679 0.84
221.0473 C11H10ClN2O+ 1 221.0476 -1.57
224.0261 C14H7ClN+ 1 224.0262 -0.28
225.0329 C14H8ClN+ 1 225.034 -4.66
226.0414 C14H9ClN+ 1 226.0418 -1.92
227.0495 C14H10ClN+ 1 227.0496 -0.48
239.0366 C14H8ClN2+ 1 239.0371 -1.73
240.0448 C14H9ClN2+ 1 240.0449 -0.49
241.0525 C14H10ClN2+ 1 241.0527 -0.76
PK$NUM_PEAK: 180
PK$PEAK: m/z int. rel.int.
50.0151 2997573 36
51.0229 2390996.8 29
52.018 206128 2
52.0307 380698.8 4
53.0021 991773.1 12
53.0385 8137231 99
54.0338 197332.4 2
55.0177 732594.1 8
61.9791 577104.9 7
62.015 498783.7 6
63.0228 3977677.2 48
63.9947 100767.6 1
64.0181 204355.1 2
64.0307 1020278.2 12
65.0385 28537784 349
66.0463 1153718.6 14
67.0416 144474.9 1
67.0542 127925.1 1
72.9838 2225468.5 27
74.0149 892136.6 10
75.0228 11570732 141
76.018 1514649.4 18
76.0306 2804788 34
77.0384 17690044 216
78.0337 2461911.5 30
78.0463 15203913 186
79.0415 4025579 49
79.0541 722376.8 8
80.0493 1162189.1 14
81.0334 1052721.2 12
84.9838 522821.1 6
86.9995 2166230.8 26
87.0228 181772.1 2
87.9947 124377.1 1
88.0181 177074.8 2
88.0306 193858.2 2
89.0385 25342826 310
90.0338 670209.5 8
90.0463 4580014 56
91.0541 44032608 539
92.0255 408817.5 5
92.0494 2442052.8 29
93.0334 451517.6 5
94.0412 568383.9 6
95.049 26583624 325
96.0442 2406944.8 29
96.9839 598210.1 7
97.9791 109295.6 1
98.9995 1980420.2 24
100.0073 2521418 30
100.0181 1368026.2 16
101.0026 500989.8 6
102.0337 7984573.5 97
103.0415 16941616 207
104.0493 81466872 999
105.0446 17826554 218
105.0572 22643202 277
106.065 513261.3 6
109.0646 92930 1
110.0596 101131.2 1
110.9994 2430724.8 29
111.044 335843.7 4
111.9947 954412.6 11
112.0071 619921.8 7
113.0151 7713346.5 94
114.0104 2214407.8 27
114.0337 969181 11
115.0289 111990.9 1
115.0414 673152.7 8
115.0542 1269929.1 15
116.0366 323978.8 3
116.0493 6423195 78
117.0571 2710057.8 33
118.0286 562193.2 6
120.0443 3027543 37
121.0397 125585.6 1
122.9994 6044777 74
123.9948 3593158.5 44
125.0025 514376.9 6
126.0102 180452.2 2
126.0462 339186.8 4
127.0182 6615947.5 81
128.0495 170664.8 2
128.0621 769968.9 9
129.01 5856534 71
129.0445 13826528 169
130.0053 1527311.9 18
130.0399 12937365 158
130.0524 3786900.2 46
131.0603 3075555 37
132.0441 157743.9 1
132.0681 101846.5 1
133.052 486159.6 5
134.0599 203735.7 2
135.0313 948728.9 11
135.9948 657066.1 8
137.0024 1088883 13
137.0385 110091.6 1
138.0104 16598308 203
139.0056 15359047 188
139.0542 1183434 14
140.026 18189348 223
140.0493 2153217.8 26
145.0644 342964.7 4
146.0597 116999.5 1
147.0551 510915.7 6
150.0104 1233772.9 15
150.0463 1103088.8 13
151.0541 2372078.2 29
152.0619 14606196 179
153.0572 845731.4 10
153.0698 4990355 61
154.0053 139232.6 1
154.0651 881136.9 10
155.0601 818138.6 10
155.0727 180004.8 2
156.0806 633404.4 7
158.0472 367276.6 4
162.0416 186659.5 2
163.0056 3244382 39
163.054 11642433 142
164.0008 2043537.4 25
164.0497 1820458.9 22
164.0618 6397983.5 78
165.0213 5962241 73
165.0697 13271468 162
166.0053 602654.6 7
166.0649 2367344.2 29
166.0774 130129.6 1
167.0726 821255.8 10
168.0567 1891025.8 23
168.0805 141441.9 1
169.0646 3570256.8 43
170.0597 366239.6 4
173.0154 117793 1
174.0104 160576.5 1
177.057 2527546.2 30
178.0649 7302766.5 89
179.0609 2053032.5 25
179.0727 13046727 159
180.0806 32456192 397
181.0758 629153 7
181.0886 323024.7 3
182.0597 428768.5 5
183.0678 196690.2 2
188.0492 771155.2 9
189.0572 1334635.1 16
190.0649 32692834 400
191.0727 4588151 56
192.0678 2026030.4 24
192.0806 1238532.9 15
193.052 396186.4 4
193.0761 1075923.1 13
193.0887 155820.3 1
196.0517 533511.8 6
196.0756 190668.5 2
199.0306 2372308.5 29
200.026 199274.6 2
201.0336 450774.9 5
205.0759 6503463 79
206.0605 1002127.125 12
206.0837 16096642 197
207.0674 375479.9 4
207.0915 6911859.5 84
208.0995 1180441.5 14
211.0624 858986.8 10
213.0339 173640.5 2
214.0417 2096497.1 25
216.0678 423244.9 5
217.0759 898193.1 11
218.0838 329439.8 4
219.068 131834.1 1
221.0473 115188.9 1
224.0261 502395.8 6
225.0329 101268.1 1
226.0414 185013.9 2
227.0495 146059.9 1
239.0366 143115.1 1
240.0448 634551.1 7
241.0525 1742845.5 21
//
