ACCESSION: MSBNK-LCSB-LU079905
RECORD_TITLE: Oxazepam; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 799
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8712
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8710
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Oxazepam
CH$NAME: 7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H11ClN2O2
CH$EXACT_MASS: 286.0509
CH$SMILES: OC1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2NC1=O
CH$IUPAC: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)
CH$LINK: CAS
604-75-1
CH$LINK: CHEBI
7823
CH$LINK: KEGG
C07359
CH$LINK: PUBCHEM
CID:4616
CH$LINK: INCHIKEY
ADIMAYPTOBDMTL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4455
AC$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 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.615 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 287.0582
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14420084.0625
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0udl-1930000000-1cfbd61249bbf0e48344
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 0.99
51.023 C4H3+ 1 51.0229 2.3
53.0386 C4H5+ 1 53.0386 0.26
55.0178 C3H3O+ 2 55.0178 -0.36
63.0229 C5H3+ 1 63.0229 0.12
65.0386 C5H5+ 1 65.0386 0.72
66.0464 C5H6+ 1 66.0464 -0.28
74.0964 C4H12N+ 1 74.0964 0.01
75.0229 C6H3+ 1 75.0229 -0.57
76.018 C5H2N+ 1 76.0182 -1.65
77.0385 C6H5+ 1 77.0386 -1.4
79.0178 C5H3O+ 2 79.0178 -0.36
79.0542 C6H7+ 1 79.0542 0.11
81.0335 C5H5O+ 2 81.0335 -0.24
86.9996 C4H4Cl+ 1 86.9996 -0.29
90.0339 C6H4N+ 1 90.0338 0.4
91.0417 C6H5N+ 1 91.0417 0.17
92.0495 C6H6N+ 1 92.0495 0.43
93.0573 C6H7N+ 1 93.0573 0.28
94.0413 C6H6O+ 2 94.0413 0.28
95.0491 C6H7O+ 2 95.0491 0.06
98.9996 C5H4Cl+ 1 98.9996 -0.24
100.0181 C7H2N+ 1 100.0182 -0.94
104.0494 C7H6N+ 1 104.0495 -0.32
105.0335 C7H5O+ 2 105.0335 -0.38
105.0447 C6H5N2+ 1 105.0447 -0.4
108.0443 C6H6NO+ 2 108.0444 -0.93
110.9996 C6H4Cl+ 1 110.9996 -0.03
111.0442 C6H7O2+ 2 111.0441 1.53
117.0447 C7H5N2+ 1 117.0447 -0.08
118.0525 C7H6N2+ 1 118.0525 -0.36
122.0599 C7H8NO+ 2 122.06 -0.86
126.0105 C6H5ClN+ 2 126.0105 0.2
127.0184 C6H6ClN+ 2 127.0183 0.22
128.0261 C6H7ClN+ 2 128.0262 -0.06
129.0102 C6H6ClO+ 2 129.0102 -0.11
129.0447 C8H5N2+ 2 129.0447 -0.3
130.0402 C9H6O+ 2 130.0413 -8.94
135.0554 C7H7N2O+ 2 135.0553 0.69
135.9947 C7H3ClN+ 2 135.9949 -0.81
136.0758 C8H10NO+ 1 136.0757 0.79
138.0105 C7H5ClN+ 2 138.0105 0.02
139.0057 C6H4ClN2+ 2 139.0058 -0.17
145.0508 C9H7NO+ 2 145.0522 -10.07
151.0058 C7H4ClN2+ 2 151.0058 0.02
151.0542 C12H7+ 2 151.0542 -0.36
152.0137 C7H5ClN2+ 2 152.0136 0.74
152.062 C12H8+ 1 152.0621 -0.24
153.0214 C7H6ClN2+ 2 153.0214 -0.15
154.0055 C7H5ClNO+ 2 154.0054 0.5
155.0355 C10H5NO+ 2 155.0366 -6.91
156.0211 C7H7ClNO+ 2 156.0211 0.23
163.0057 C8H4ClN2+ 2 163.0058 -0.38
164.0009 C10N2O+ 2 164.0005 2.53
165.0698 C13H9+ 1 165.0699 -0.33
166.0054 C8H5ClNO+ 2 166.0054 -0.29
168.0808 C12H10N+ 1 168.0808 -0.07
169.0647 C12H9O+ 2 169.0648 -0.39
177.0574 C13H7N+ 2 177.0573 0.66
178.065 C13H8N+ 1 178.0651 -0.78
179.0005 C8H4ClN2O+ 2 179.0007 -0.91
179.0606 C12H7N2+ 3 179.0604 1.39
179.073 C13H9N+ 1 179.073 0.01
180.0089 C8H5ClN2O+ 2 180.0085 2.08
180.0806 C13H10N+ 1 180.0808 -0.82
181.0163 C8H6ClN2O+ 2 181.0163 -0.28
184.0519 C12H8O2+ 2 184.0519 0.01
187.031 C12H8Cl+ 2 187.0309 0.74
194.0838 C13H10N2+ 1 194.0838 -0.48
195.032 C9H8ClN2O+ 2 195.032 0.09
195.0917 C13H11N2+ 1 195.0917 0.02
196.0753 C13H10NO+ 1 196.0757 -1.8
199.0268 C8H8ClN2O2+ 2 199.0269 -0.3
205.076 C14H9N2+ 1 205.076 -0.11
206.0599 C14H8NO+ 2 206.06 -0.5
206.0838 C14H10N2+ 1 206.0838 -0.23
207.0678 C14H9NO+ 2 207.0679 -0.17
214.0417 C13H9ClN+ 1 214.0418 -0.27
216.0452 C12H9ClN2+ 2 216.0449 1.71
223.0866 C14H11N2O+ 1 223.0866 0.22
224.0261 C14H7ClN+ 1 224.0262 -0.12
226.0295 C13H7ClN2+ 1 226.0292 1.23
229.0526 C13H10ClN2+ 1 229.0527 -0.23
231.0684 C13H12ClN2+ 1 231.0684 0.09
238.0739 C14H10N2O2+ 1 238.0737 1.02
239.0371 C14H8ClN2+ 1 239.0371 0.16
240.0448 C14H9ClN2+ 1 240.0449 -0.13
241.0526 C14H10ClN2+ 1 241.0527 -0.23
242.0363 C14H9ClNO+ 1 242.0367 -1.88
257.0475 C14H10ClN2O+ 1 257.0476 -0.35
269.0482 C15H10ClN2O+ 1 269.0476 2.19
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
50.0152 4515.6 1
51.023 7276.3 2
53.0386 103495.4 31
55.0178 8607.7 2
63.0229 3953.7 1
65.0386 7396.9 2
66.0464 5277.9 1
74.0964 3612.6 1
75.0229 11341.8 3
76.018 6240.1 1
77.0385 46817.4 14
79.0178 3869.8 1
79.0542 60952.8 18
81.0335 18937.7 5
86.9996 35301.4 10
90.0339 37855.1 11
91.0417 6903.2 2
92.0495 16091.4 4
93.0573 969479.8 294
94.0413 10014.7 3
95.0491 294926.3 89
98.9996 33922 10
100.0181 16671.5 5
104.0494 3290055 999
105.0335 7478.2 2
105.0447 126797.1 38
108.0443 6699.1 2
110.9996 12989.1 3
111.0442 12283.1 3
117.0447 47551.8 14
118.0525 297170.4 90
122.0599 13797.2 4
126.0105 133526.1 40
127.0184 4054.2 1
128.0261 431556.7 131
129.0102 84173.8 25
129.0447 32551.9 9
130.0402 13888.2 4
135.0554 16655.4 5
135.9947 17948.4 5
136.0758 22974.1 6
138.0105 453556.5 137
139.0057 208496.2 63
145.0508 49363.8 14
151.0058 14423.7 4
151.0542 5251.4 1
152.0137 30630.5 9
152.062 60634.8 18
153.0214 497970.2 151
154.0055 33799.8 10
155.0355 3811.8 1
156.0211 5923.1 1
163.0057 1183500.1 359
164.0009 226318 68
165.0698 9040.8 2
166.0054 84416.9 25
168.0808 4748.5 1
169.0647 44462.8 13
177.0574 17719.6 5
178.065 55378.9 16
179.0005 23611.9 7
179.0606 14750.7 4
179.073 62177.5 18
180.0089 3447.4 1
180.0806 22561.5 6
181.0163 221750.9 67
184.0519 6168.9 1
187.031 14378 4
194.0838 14495.1 4
195.032 156035.1 47
195.0917 144339.1 43
196.0753 7665.1 2
199.0268 21865.1 6
205.076 226885.6 68
206.0599 5866.3 1
206.0838 54706 16
207.0678 54835.7 16
214.0417 138078 41
216.0452 5914.5 1
223.0866 3896.7 1
224.0261 15603.5 4
226.0295 4856.7 1
229.0526 160131.2 48
231.0684 52649.8 15
238.0739 6245.4 1
239.0371 45036 13
240.0448 15998 4
241.0526 2286386.5 694
242.0363 5425.9 1
257.0475 103898.5 31
269.0482 3606.2 1
//
