ACCESSION: MSBNK-Eawag-EQ313806
RECORD_TITLE: Lorazepam; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, 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 3138
CH$NAME: Lorazepam
CH$NAME: 2H-1,4-Benzodiazepin-2-one, 7-chloro-5-(2-chlorophenyl)-1,3-dihydro-3-hydroxy-
CH$NAME: 7-chloranyl-5-(2-chlorophenyl)-3-oxidanyl-1,3-dihydro-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H10Cl2N2O2
CH$EXACT_MASS: 320.01193
CH$SMILES: Clc3ccccc3C/2=N/C(O)C(=O)Nc1c\2cc(Cl)cc1
CH$IUPAC: InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)
CH$LINK: CAS
846-49-1
CH$LINK: KEGG
D00365
CH$LINK: PUBCHEM
CID:3958
CH$LINK: INCHIKEY
DIWRORZWFLOCLC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3821
CH$LINK: COMPTOX
DTXSID7023225
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 8.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 321.0195
MS$FOCUSED_ION: PRECURSOR_M/Z 321.0192
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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: splash10-01rf-0940000000-39d041fbab4fb67a5c41
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.66
65.0386 C5H5+ 1 65.0386 0.21
66.0464 C5H6+ 1 66.0464 -0.63
74.015 C6H2+ 1 74.0151 -1.1
75.0228 C6H3+ 1 75.0229 -1.15
76.0181 C5H2N+ 1 76.0182 -1.26
77.0385 C6H5+ 1 77.0386 -0.86
78.0338 C5H4N+ 1 78.0338 -0.71
86.9996 C4H4Cl+ 1 86.9996 -0.39
90.0338 C6H4N+ 1 90.0338 -0.17
92.0494 C6H6N+ 1 92.0495 -0.93
93.0572 C6H7N+ 1 93.0573 -0.65
95.0491 C6H7O+ 1 95.0491 -0.64
98.9996 C5H4Cl+ 1 98.9996 -0.24
100.0181 C7H2N+ 1 100.0182 -0.65
102.0337 C7H4N+ 1 102.0338 -0.74
105.0448 C6H5N2+ 1 105.0447 0.81
110.9995 C6H4Cl+ 1 110.9996 -1.03
111.044 C6H7O2+ 2 111.0441 -0.41
117.0447 C7H5N2+ 1 117.0447 0.05
118.0524 C7H6N2+ 1 118.0525 -1.01
120.0443 C7H6NO+ 2 120.0444 -0.67
126.0105 C6H5ClN+ 2 126.0105 -0.42
128.026 C6H7ClN+ 2 128.0262 -0.89
129.0101 C6H6ClO+ 2 129.0102 -0.38
130.04 C7H4N3+ 1 130.04 -0.18
135.9948 C7H3ClN+ 2 135.9949 -0.32
138.0104 C7H5ClN+ 2 138.0105 -0.39
139.0057 C6H4ClN2+ 2 139.0058 -0.45
145.0508 C7H5N4+ 1 145.0509 -0.22
151.0057 C7H4ClN2+ 2 151.0058 -0.21
152.0135 C7H5ClN2+ 2 152.0136 -0.84
153.0213 C7H6ClN2+ 2 153.0214 -0.54
154.0054 C7H5ClNO+ 3 154.0054 0.21
155.0351 C8H3N4+ 2 155.0352 -1.11
156.0211 C7H7ClNO+ 3 156.0211 0.27
163.0057 C8H4ClN2+ 2 163.0058 -0.32
164.0009 C10N2O+ 1 164.0005 2.29
166.0052 C8H5ClNO+ 3 166.0054 -1.37
166.0651 C12H8N+ 1 166.0651 -0.03
167.0728 C12H9N+ 1 167.073 -0.78
168.0682 C11H8N2+ 1 168.0682 -0.18
176.0493 C13H6N+ 1 176.0495 -1.11
177.0572 C13H7N+ 1 177.0573 -0.4
178.065 C13H8N+ 1 178.0651 -0.87
179.0007 C8H4ClN2O+ 2 179.0007 0.24
181.0162 C8H6ClN2O+ 2 181.0163 -0.42
183.0553 C11H7N2O+ 1 183.0553 0.11
186.0232 C12H7Cl+ 1 186.0231 0.92
192.0685 C13H8N2+ 1 192.0682 1.3
193.0761 C13H9N2+ 1 193.076 0.18
194.0838 C13H10N2+ 1 194.0838 -0.26
195.0917 C13H11N2+ 1 195.0917 0.03
203.0601 C14H7N2+ 1 203.0604 -1.45
204.0683 C14H8N2+ 1 204.0682 0.59
205.0761 C14H9N2+ 1 205.076 0.22
206.0599 C14H8NO+ 2 206.06 -0.49
212.0263 C13H7ClN+ 1 212.0262 0.83
213.0339 C13H8ClN+ 1 213.034 -0.6
214.0416 C13H9ClN+ 1 214.0418 -1.04
221.0708 C14H9N2O+ 1 221.0709 -0.81
228.045 C13H9ClN2+ 1 228.0449 0.32
229.0527 C13H10ClN2+ 1 229.0527 0.12
230.037 C13H9ClNO+ 1 230.0367 1.4
239.037 C14H8ClN2+ 1 239.0371 -0.3
240.0448 C14H9ClN2+ 1 240.0449 -0.49
241.0288 C14H8ClNO+ 2 241.0289 -0.39
248.0026 C13H8Cl2N+ 1 248.0028 -1.13
255.0324 C14H8ClN2O+ 1 255.032 1.7
257.0476 C14H10ClN2O+ 1 257.0476 -0.26
263.0137 C13H9Cl2N2+ 1 263.0137 -0.04
272.9977 C14H7Cl2N2+ 1 272.9981 -1.58
275.0137 C14H9Cl2N2+ 1 275.0137 -0.04
291.0087 C14H9Cl2N2O+ 1 291.0086 0.09
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
51.023 160573 1
65.0386 624124.7 5
66.0464 2248238.5 20
74.015 285062 2
75.0228 3857952.3 34
76.0181 917113.8 8
77.0385 803342.2 7
78.0338 778946.7 6
86.9996 700991.7 6
90.0338 1711515 15
92.0494 1720358.1 15
93.0572 27722305.2 247
95.0491 1687608.2 15
98.9996 1259492.5 11
100.0181 3360901.5 30
102.0337 5303436.3 47
105.0448 702923.8 6
110.9995 1055269.8 9
111.044 164543.4 1
117.0447 1442420 12
118.0524 7275878.6 64
120.0443 9932577.1 88
126.0105 3564772.8 31
128.026 5609591.9 50
129.0101 7349658 65
130.04 28025480 250
135.9948 2929158.5 26
138.0104 53975454.1 481
139.0057 15690166.2 140
145.0508 962575.2 8
151.0057 2155183.2 19
152.0135 841889.6 7
153.0213 3501875.4 31
154.0054 3076084.7 27
155.0351 734808.2 6
156.0211 217326.9 1
163.0057 65282352.1 582
164.0009 24439216.6 218
166.0052 1326247.2 11
166.0651 4234804.5 37
167.0728 4810438.5 42
168.0682 1956502.3 17
176.0493 278578.4 2
177.0572 17053949.1 152
178.065 2027591.8 18
179.0007 1464681.1 13
181.0162 5421599.3 48
183.0553 583347.3 5
186.0232 2991239.9 26
192.0685 1492892.9 13
193.0761 15542101 138
194.0838 111881109 999
195.0917 660065.4 5
203.0601 1437695.6 12
204.0683 5079251.9 45
205.0761 17664223.1 157
206.0599 1515831 13
212.0263 1260610.2 11
213.0339 3892219.9 34
214.0416 1216844 10
221.0708 1520889.1 13
228.045 3886549.6 34
229.0527 75076803.6 670
230.037 969171.7 8
239.037 39854912.7 355
240.0448 1670791.6 14
241.0288 592849.1 5
248.0026 2295873.9 20
255.0324 1049971.1 9
257.0476 1321444.8 11
263.0137 7099440.9 63
272.9977 1741552.3 15
275.0137 43696159.1 390
291.0087 2196800.4 19
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