ACCESSION: MSBNK-LCSB-LU079906
RECORD_TITLE: Oxazepam; LC-ESI-QFT; MS2; CE: 90; 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 8709
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8708
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 13806002.375
MS$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$SPLASH: splash10-0w2c-2910000000-806004de770e667fc44c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.6
51.023 C4H3+ 1 51.0229 2.37
53.0386 C4H5+ 1 53.0386 0.9
55.018 C3H3O+ 2 55.0178 2.14
63.0229 C5H3+ 1 63.0229 0.24
65.0385 C5H5+ 1 65.0386 -0.68
66.0464 C5H6+ 1 66.0464 0.18
74.0965 C4H12N+ 1 74.0964 0.94
75.0229 C6H3+ 1 75.0229 -0.37
76.0182 C5H2N+ 1 76.0182 -0.15
77.0385 C6H5+ 1 77.0386 -0.41
79.0179 C5H3O+ 2 79.0178 0.89
79.0542 C6H7+ 1 79.0542 -0.08
80.0494 C5H6N+ 1 80.0495 -0.37
81.0335 C5H5O+ 2 81.0335 0.33
86.9997 C4H4Cl+ 1 86.9996 0.59
90.0339 C6H4N+ 1 90.0338 0.4
91.0417 C6H5N+ 1 91.0417 0.67
91.0543 C7H7+ 1 91.0542 0.64
92.0495 C6H6N+ 1 92.0495 0.6
93.0574 C6H7N+ 1 93.0573 0.69
94.0413 C6H6O+ 2 94.0413 -0.21
95.0492 C6H7O+ 2 95.0491 0.3
98.9996 C5H4Cl+ 1 98.9996 0.3
100.0182 C7H2N+ 1 100.0182 0.13
104.0495 C7H6N+ 1 104.0495 0.12
105.0448 C6H5N2+ 1 105.0447 0.25
108.0445 C6H6NO+ 2 108.0444 0.98
110.9996 C6H4Cl+ 1 110.9996 -0.44
111.0441 C6H7O2+ 2 111.0441 0.09
117.0448 C7H5N2+ 1 117.0447 0.25
118.0526 C7H6N2+ 1 118.0525 0.03
122.0599 C7H8NO+ 2 122.06 -0.99
126.0105 C6H5ClN+ 2 126.0105 0.32
127.0183 C6H6ClN+ 2 127.0183 -0.14
128.0262 C6H7ClN+ 2 128.0262 0.06
129.0102 C6H6ClO+ 2 129.0102 0.01
129.0447 C8H5N2+ 2 129.0447 -0.3
130.0401 C9H6O+ 2 130.0413 -9.29
135.0553 C7H7N2O+ 2 135.0553 0.12
135.9949 C7H3ClN+ 2 135.9949 0.2
136.0759 C8H10NO+ 1 136.0757 1.35
138.0106 C7H5ClN+ 2 138.0105 0.46
139.0058 C6H4ClN2+ 2 139.0058 0.16
145.051 C9H7NO+ 2 145.0522 -8.7
151.0058 C7H4ClN2+ 2 151.0058 0.02
151.0544 C12H7+ 1 151.0542 1.15
152.0136 C7H5ClN2+ 2 152.0136 0.24
152.0621 C12H8+ 1 152.0621 0.36
153.0215 C7H6ClN2+ 2 153.0214 0.35
154.0054 C7H5ClNO+ 2 154.0054 0.21
155.035 C10H5NO+ 2 155.0366 -10.36
163.0058 C8H4ClN2+ 2 163.0058 0.09
164.001 C10N2O+ 2 164.0005 2.91
165.0699 C13H9+ 1 165.0699 0.41
166.0053 C8H5ClNO+ 2 166.0054 -0.75
167.073 C12H9N+ 1 167.073 0.46
168.0808 C12H10N+ 1 168.0808 0.29
169.0648 C12H9O+ 2 169.0648 0.25
177.0573 C13H7N+ 2 177.0573 -0.2
178.0652 C13H8N+ 1 178.0651 0.25
179.0008 C8H4ClN2O+ 2 179.0007 0.54
179.0604 C12H7N2+ 3 179.0604 0.28
179.073 C13H9N+ 1 179.073 0.18
180.0807 C13H10N+ 1 180.0808 -0.31
181.0163 C8H6ClN2O+ 2 181.0163 0.14
184.0519 C12H8O2+ 2 184.0519 0.34
187.0311 C12H8Cl+ 2 187.0309 0.82
194.084 C13H10N2+ 1 194.0838 0.54
195.032 C9H8ClN2O+ 2 195.032 0.25
195.0917 C13H11N2+ 1 195.0917 0.25
196.0758 C13H10NO+ 1 196.0757 0.53
199.0267 C8H8ClN2O2+ 2 199.0269 -1.07
205.0761 C14H9N2+ 1 205.076 0.49
206.0597 C14H8NO+ 2 206.06 -1.76
206.084 C14H10N2+ 1 206.0838 0.51
207.0679 C14H9NO+ 2 207.0679 -0.03
214.0418 C13H9ClN+ 1 214.0418 0.15
224.026 C14H7ClN+ 1 224.0262 -0.66
226.0296 C13H7ClN2+ 1 226.0292 1.44
229.0528 C13H10ClN2+ 1 229.0527 0.24
238.0733 C14H10N2O2+ 1 238.0737 -1.47
239.037 C14H8ClN2+ 1 239.0371 -0.09
240.0448 C14H9ClN2+ 1 240.0449 -0.19
241.0527 C14H10ClN2+ 1 241.0527 0.15
257.0477 C14H10ClN2O+ 1 257.0476 0.37
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
50.0151 4342.8 1
51.023 8068.1 3
53.0386 254925.6 95
55.018 13014.9 4
63.0229 21551.2 8
65.0385 20036.4 7
66.0464 23647.1 8
74.0965 6156.8 2
75.0229 49536.7 18
76.0182 21182.4 7
77.0385 103610.6 38
79.0179 8106.8 3
79.0542 51380.2 19
80.0494 7179.2 2
81.0335 47894.3 18
86.9997 54697.9 20
90.0339 117245.9 44
91.0417 36259.6 13
91.0543 3648.7 1
92.0495 18163.2 6
93.0574 1038758.7 390
94.0413 25517.4 9
95.0492 676135.2 254
98.9996 100347.1 37
100.0182 109693.6 41
104.0495 2655761.5 999
105.0448 307566.6 115
108.0445 10942.9 4
110.9996 24994.2 9
111.0441 16286.9 6
117.0448 60720.1 22
118.0526 512247.1 192
122.0599 9835.7 3
126.0105 189469.6 71
127.0183 7627.4 2
128.0262 136635.6 51
129.0102 168465.2 63
129.0447 19005.2 7
130.0401 23294.2 8
135.0553 14785.8 5
135.9949 73681 27
136.0759 19071.5 7
138.0106 328836.6 123
139.0058 361427.3 135
145.051 49263.4 18
151.0058 38671 14
151.0544 12276.8 4
152.0136 44492.5 16
152.0621 134166.9 50
153.0215 229299.5 86
154.0054 79883.3 30
155.035 11995.6 4
163.0058 940728.8 353
164.001 540905.7 203
165.0699 10139.9 3
166.0053 33148 12
167.073 8649.4 3
168.0808 7099.7 2
169.0648 100809.4 37
177.0573 35997.8 13
178.0652 86539 32
179.0008 28803 10
179.0604 37329.1 14
179.073 95406 35
180.0807 22516.9 8
181.0163 200353.5 75
184.0519 7441.2 2
187.0311 13555.1 5
194.084 100295 37
195.032 124927.5 46
195.0917 175004.9 65
196.0758 11376 4
199.0267 17799 6
205.0761 287228.7 108
206.0597 7825.4 2
206.084 37099.8 13
207.0679 13182.3 4
214.0418 93339.4 35
224.026 9867.9 3
226.0296 6463 2
229.0528 165504.7 62
238.0733 12645.6 4
239.037 51080.1 19
240.0448 11343.9 4
241.0527 577814.6 217
257.0477 30416.2 11
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