ACCESSION: MSBNK-Eawag-EQ302204
RECORD_TITLE: Medazepam; LC-ESI-QFT; MS2; CE: 60; 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 3022
CH$NAME: Medazepam
CH$NAME: 7-chloranyl-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H15ClN2
CH$EXACT_MASS: 270.09238
CH$SMILES: CN1CCN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C16H15ClN2/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19/h2-8,11H,9-10H2,1H3
CH$LINK: CAS
2898-11-5
CH$LINK: KEGG
D01292
CH$LINK: PUBCHEM
CID:4041
CH$LINK: INCHIKEY
YLCXGBZIZBEVPZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3901
CH$LINK: COMPTOX
DTXSID1048708
AC$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 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$CHROMATOGRAPHY: RETENTION_TIME 6.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 271.0999
MS$FOCUSED_ION: PRECURSOR_M/Z 271.0997
MS$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$SPLASH: splash10-052f-4490000000-8a5840db631279c0ef3a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0227 C5H3+ 1 63.0229 -3.28
65.0386 C5H5+ 1 65.0386 0.36
79.0542 C6H7+ 1 79.0542 -0.59
91.0542 C7H7+ 1 91.0542 -0.4
103.0543 C8H7+ 1 103.0542 0.71
105.07 C8H9+ 1 105.0699 0.7
106.0651 C7H8N+ 1 106.0651 0.14
117.0572 C8H7N+ 1 117.0573 -0.69
118.0649 C8H8N+ 1 118.0651 -1.74
120.0806 C8H10N+ 1 120.0808 -1.3
125.0152 C7H6Cl+ 1 125.0153 -0.51
130.0651 C9H8N+ 1 130.0651 -0.5
131.073 C9H9N+ 1 131.073 0.15
132.0807 C9H10N+ 1 132.0808 -0.27
134.0602 C5H11ClN2+ 1 134.0605 -2.22
138.0107 C7H5ClN+ 1 138.0105 1.5
140.0261 C7H7ClN+ 1 140.0262 -0.24
145.0761 C9H9N2+ 1 145.076 0.38
150.0103 C8H5ClN+ 1 150.0105 -1.42
151.0182 C8H6ClN+ 1 151.0183 -0.78
152.0261 C8H7ClN+ 1 152.0262 -0.09
153.0339 C8H8ClN+ 1 153.034 -0.38
154.0418 C8H9ClN+ 1 154.0418 0.04
164.0262 C9H7ClN+ 1 164.0262 0.22
165.0214 C8H6ClN2+ 1 165.0214 0.05
166.0418 C9H9ClN+ 1 166.0418 -0.08
166.0777 C13H10+ 1 166.0777 0.17
168.0571 C9H11ClN+ 1 168.0575 -2.22
176.0256 C10H7ClN+ 1 176.0262 -3.26
178.0775 C14H10+ 1 178.0777 -0.91
179.037 C9H8ClN2+ 1 179.0371 -0.24
179.0857 C14H11+ 1 179.0855 1.08
180.0448 C9H9ClN2+ 1 180.0449 -0.21
181.0883 C13H11N+ 1 181.0886 -1.38
192.0809 C14H10N+ 1 192.0808 0.44
193.0526 C10H10ClN2+ 1 193.0527 -0.38
193.0886 C14H11N+ 1 193.0886 0.15
194.0966 C14H12N+ 1 194.0964 0.79
195.1041 C14H13N+ 1 195.1043 -0.62
201.0466 C13H10Cl+ 1 201.0466 0.33
204.0806 C15H10N+ 1 204.0808 -0.62
205.0891 C15H11N+ 1 205.0886 2.24
206.0966 C15H12N+ 1 206.0964 0.75
207.1043 C15H13N+ 1 207.1043 0.29
208.1122 C15H14N+ 1 208.1121 0.64
213.0465 C14H10Cl+ 1 213.0466 -0.4
214.0419 C13H9ClN+ 1 214.0418 0.59
216.0574 C13H11ClN+ 1 216.0575 -0.29
217.0885 C16H11N+ 1 217.0886 -0.33
218.0965 C16H12N+ 1 218.0964 0.48
219.1043 C16H13N+ 1 219.1043 0.27
220.0992 C15H12N2+ 1 220.0995 -1.27
220.1113 C16H14N+ 1 220.1121 -3.57
221.1072 C15H13N2+ 1 221.1073 -0.66
226.0421 C14H9ClN+ 1 226.0418 1.49
227.0496 C14H10ClN+ 1 227.0496 -0.04
228.0574 C14H11ClN+ 1 228.0575 -0.28
230.0732 C14H13ClN+ 1 230.0731 0.38
235.123 C16H15N2+ 1 235.123 0.28
236.1315 C16H16N2+ 1 236.1308 2.92
239.0503 C15H10ClN+ 1 239.0496 2.98
240.0574 C15H11ClN+ 1 240.0575 -0.01
241.0523 C14H10ClN2+ 1 241.0527 -1.71
242.073 C15H13ClN+ 1 242.0731 -0.3
243.0812 C15H14ClN+ 1 243.0809 1.03
244.0888 C15H15ClN+ 1 244.0888 0.07
252.0573 C16H11ClN+ 1 252.0575 -0.65
254.0731 C16H13ClN+ 1 254.0731 -0.13
255.0682 C15H12ClN2+ 1 255.0684 -0.44
256.0758 C15H13ClN2+ 1 256.0762 -1.51
269.084 C16H14ClN2+ 1 269.084 0.03
271.0996 C16H16ClN2+ 1 271.0997 -0.05
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
63.0227 287467.8 1
65.0386 3836230.2 15
79.0542 2226623.4 9
91.0542 246586110.1 999
103.0543 1322854.4 5
105.07 1755129.8 7
106.0651 6996357.9 28
117.0572 12771116.6 51
118.0649 2352338.1 9
120.0806 1305824.1 5
125.0152 4242389.2 17
130.0651 3787977.6 15
131.073 10046586.3 40
132.0807 1276419.5 5
134.0602 432653.2 1
138.0107 411691.4 1
140.0261 2340157.9 9
145.0761 505813.9 2
150.0103 248405.7 1
151.0182 578427.3 2
152.0261 12052575.8 48
153.0339 1436858 5
154.0418 2881983 11
164.0262 6667622.1 27
165.0214 64017024.6 259
166.0418 8086157.7 32
166.0777 1377332 5
168.0571 574511.9 2
176.0256 499124.5 2
178.0775 3271325 13
179.037 10111457.6 40
179.0857 2451350.5 9
180.0448 85699284.5 347
181.0883 1341446.8 5
192.0809 1736626.6 7
193.0526 2776643.2 11
193.0886 22657823.3 91
194.0966 3997432.3 16
195.1041 3489274.4 14
201.0466 1342306.8 5
204.0806 2632258.9 10
205.0891 1804613.7 7
206.0966 14285496.7 57
207.1043 183676354.8 744
208.1122 631694.1 2
213.0465 1753619.5 7
214.0419 5010159.8 20
216.0574 1192761.6 4
217.0885 474240.7 1
218.0965 12688523.2 51
219.1043 16007097.2 64
220.0992 283005.6 1
220.1113 335378.4 1
221.1072 3249335.6 13
226.0421 511823.1 2
227.0496 14141488.5 57
228.0574 55137087.1 223
230.0732 33783998.8 136
235.123 3508257 14
236.1315 2046626.1 8
239.0503 333911.3 1
240.0574 1500056 6
241.0523 1992698.9 8
242.073 69338865.9 280
243.0812 3426439.5 13
244.0888 3805195.8 15
252.0573 393456.7 1
254.0731 32108771.7 130
255.0682 3319510.9 13
256.0758 1809879.8 7
269.084 1628953.2 6
271.0996 94904995.7 384
//
