ACCESSION: MSBNK-Eawag-EQ360804
RECORD_TITLE: Nordiazepam; LC-ESI-QFT; MS2; CE: 60; 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 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$CHROMATOGRAPHY: RETENTION_TIME 9.3 min
AC$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: splash10-0006-1960000000-010c3ba06f80d4ace994
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.33
77.0383 C6H5+ 1 77.0386 -3.2
79.054 C6H7+ 1 79.0542 -2.61
91.0541 C7H7+ 1 91.0542 -1.06
95.0491 C6H7O+ 1 95.0491 -0.85
104.0493 C7H6N+ 1 104.0495 -1.59
105.0334 C7H5O+ 1 105.0335 -1.06
105.0447 C6H5N2+ 1 105.0447 -0.61
105.0572 C7H7N+ 1 105.0573 -1.24
106.065 C7H8N+ 1 106.0651 -1.28
113.0151 C6H6Cl+ 1 113.0153 -1.54
116.0494 C8H6N+ 1 116.0495 -1.08
117.0572 C8H7N+ 1 117.0573 -1.12
118.065 C8H8N+ 1 118.0651 -1.4
126.0104 C6H5ClN+ 2 126.0105 -0.9
127.0182 C6H6ClN+ 2 127.0183 -1.17
129.0445 C8H5N2+ 1 129.0447 -1.35
130.0525 C8H6N2+ 1 130.0525 -0.38
131.0603 C8H7N2+ 1 131.0604 -0.57
132.0444 C8H6NO+ 2 132.0444 0.23
133.0521 C8H7NO+ 2 133.0522 -0.87
134.0599 C8H8NO+ 2 134.06 -0.75
138.0104 C7H5ClN+ 2 138.0105 -0.6
139.0056 C6H4ClN2+ 2 139.0058 -0.88
140.026 C7H7ClN+ 2 140.0262 -1.17
144.0442 C9H6NO+ 2 144.0444 -1.04
148.0629 C8H8N2O+ 1 148.0631 -1.18
150.0104 C8H5ClN+ 2 150.0105 -0.76
157.0393 C9H5N2O+ 1 157.0396 -2.16
158.0474 C9H6N2O+ 1 158.0475 -0.66
162.0547 C6H11ClN2O+ 1 162.0554 -4.46
163.0056 C8H4ClN2+ 2 163.0058 -1
164.0134 C8H5ClN2+ 2 164.0136 -1.08
165.0213 C8H6ClN2+ 2 165.0214 -0.86
166.0053 C8H5ClNO+ 1 166.0054 -0.95
168.0209 C8H7ClNO+ 1 168.0211 -1.12
178.0649 C13H8N+ 1 178.0651 -1.38
179.073 C13H9N+ 1 179.073 0.16
180.0805 C13H10N+ 1 180.0808 -1.31
181.0884 C13H11N+ 1 181.0886 -0.94
190.0649 C14H8N+ 1 190.0651 -1.45
191.0727 C14H9N+ 1 191.073 -1.16
192.0806 C14H10N+ 1 192.0808 -0.81
193.0162 C9H6ClN2O+ 1 193.0163 -0.45
193.0885 C14H11N+ 1 193.0886 -0.63
199.0307 C13H8Cl+ 1 199.0309 -1.03
201.0337 C15H5O+ 2 201.0335 1.19
206.0838 C14H10N2+ 1 206.0838 -0.44
207.0679 C14H9NO+ 2 207.0679 0.22
207.0915 C14H11N2+ 1 207.0917 -0.75
208.0994 C14H12N2+ 1 208.0995 -0.67
209.0834 C14H11NO+ 1 209.0835 -0.46
214.0416 C13H9ClN+ 1 214.0418 -0.86
216.0573 C13H11ClN+ 1 216.0575 -0.62
217.0758 C15H9N2+ 1 217.076 -1.13
218.0837 C15H10N2+ 1 218.0838 -0.92
219.0677 C15H9NO+ 2 219.0679 -0.75
226.0416 C14H9ClN+ 1 226.0418 -0.86
227.0494 C14H10ClN+ 1 227.0496 -1.14
228.0571 C14H11ClN+ 1 228.0575 -1.37
235.0863 C15H11N2O+ 1 235.0866 -1.06
236.0943 C15H12N2O+ 1 236.0944 -0.53
241.0525 C14H10ClN2+ 1 241.0527 -1.01
242.0365 C14H9ClNO+ 1 242.0367 -0.74
242.0603 C14H11ClN2+ 1 242.0605 -1.06
243.0682 C14H12ClN2+ 1 243.0684 -0.71
252.0446 C15H9ClN2+ 1 252.0449 -1.14
253.0523 C15H10ClN2+ 1 253.0527 -1.43
254.0368 C15H9ClNO+ 1 254.0367 0.32
271.063 C15H12ClN2O+ 1 271.0633 -0.99
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
65.0385 1216647.9 5
77.0383 1158797 5
79.054 838454.8 3
91.0541 66174940 285
95.0491 985420.2 4
104.0493 7477357 32
105.0334 5038207 21
105.0447 679526.3 2
105.0572 2438089.2 10
106.065 2538408.2 10
113.0151 4479679 19
116.0494 16636771 71
117.0572 3167309.8 13
118.065 3192205.5 13
126.0104 882847.3 3
127.0182 9398218 40
129.0445 1063157.5 4
130.0525 3688527.5 15
131.0603 403865.2 1
132.0444 535939.6 2
133.0521 4131456.5 17
134.0599 483502.6 2
138.0104 7711475.5 33
139.0056 364418.4 1
140.026 231480336 999
144.0442 3491152.8 15
148.0629 234601.5 1
150.0104 7106602 30
157.0393 470553.7 2
158.0474 24334318 105
162.0547 915699.6 3
163.0056 1290772.6 5
164.0134 1972831.9 8
165.0213 145145728 626
166.0053 14277370 61
168.0209 5486581 23
178.0649 573864.4 2
179.073 371589.9 1
180.0805 5174184 22
181.0884 5326769 22
190.0649 4581575 19
191.0727 17008872 73
192.0806 1034912.6 4
193.0162 8109564.5 34
193.0885 11361836 49
199.0307 3047181 13
201.0337 436478.1 1
206.0838 5037969 21
207.0679 4943262.5 21
207.0915 15581005 67
208.0994 135746832 585
209.0834 1875383.9 8
214.0416 16695553 72
216.0573 4848177 20
217.0758 1442366.8 6
218.0837 9188027 39
219.0677 4809491.5 20
226.0416 44073752 190
227.0494 8405639 36
228.0571 884002.2 3
235.0863 5094286 21
236.0943 1513350.5 6
241.0525 13334546 57
242.0365 1347812.9 5
242.0603 10437397 45
243.0682 32935534 142
252.0446 493524.1 2
253.0523 2954682.5 12
254.0368 368622.8 1
271.063 80242320 346
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