ACCESSION: MSBNK-Eawag-EQ302203
RECORD_TITLE: Medazepam; LC-ESI-QFT; MS2; CE: 45; 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 45 (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$SPLASH: splash10-00dl-2290000000-0349047f44d1a9dd2a0d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -0.87
79.0543 C6H7+ 1 79.0542 0.42
91.0542 C7H7+ 1 91.0542 -0.29
103.0542 C8H7+ 1 103.0542 -0.65
105.0698 C8H9+ 1 105.0699 -0.35
106.0651 C7H8N+ 1 106.0651 0.04
117.0572 C8H7N+ 1 117.0573 -0.6
118.0651 C8H8N+ 1 118.0651 -0.47
120.0806 C8H10N+ 1 120.0808 -1.13
125.0149 C7H6Cl+ 1 125.0153 -2.91
130.0652 C9H8N+ 1 130.0651 0.34
131.073 C9H9N+ 1 131.073 0.53
132.0809 C9H10N+ 1 132.0808 0.87
140.0263 C7H7ClN+ 1 140.0262 0.83
151.0182 C8H6ClN+ 1 151.0183 -0.58
152.0261 C8H7ClN+ 1 152.0262 -0.09
153.034 C8H8ClN+ 1 153.034 0.08
154.0417 C8H9ClN+ 1 154.0418 -0.87
164.0263 C9H7ClN+ 1 164.0262 0.65
165.0214 C8H6ClN2+ 1 165.0214 0.17
166.0418 C9H9ClN+ 1 166.0418 0.1
168.0573 C9H11ClN+ 1 168.0575 -0.91
178.0779 C14H10+ 1 178.0777 1.11
179.0371 C9H8ClN2+ 1 179.0371 0.32
179.0855 C14H11+ 1 179.0855 -0.15
180.0448 C9H9ClN2+ 1 180.0449 -0.15
181.088 C13H11N+ 1 181.0886 -3.15
193.0526 C10H10ClN2+ 1 193.0527 -0.43
193.0888 C14H11N+ 1 193.0886 1.08
194.0967 C14H12N+ 1 194.0964 1.16
195.1043 C14H13N+ 1 195.1043 0.35
201.0468 C13H10Cl+ 1 201.0466 1.07
204.0806 C15H10N+ 1 204.0808 -0.86
205.0888 C15H11N+ 1 205.0886 0.73
206.0964 C15H12N+ 1 206.0964 -0.13
207.1043 C15H13N+ 1 207.1043 0.24
208.1122 C15H14N+ 1 208.1121 0.36
213.0467 C14H10Cl+ 1 213.0466 0.68
214.0418 C13H9ClN+ 1 214.0418 0.12
216.0575 C13H11ClN+ 1 216.0575 0.4
218.0963 C16H12N+ 1 218.0964 -0.62
219.1043 C16H13N+ 1 219.1043 0.22
221.1076 C15H13N2+ 1 221.1073 1.2
227.0496 C14H10ClN+ 1 227.0496 -0.04
228.0574 C14H11ClN+ 1 228.0575 -0.15
230.0732 C14H13ClN+ 1 230.0731 0.33
235.123 C16H15N2+ 1 235.123 -0.06
236.131 C16H16N2+ 1 236.1308 1.02
239.0502 C15H10ClN+ 1 239.0496 2.43
240.0569 C15H11ClN+ 1 240.0575 -2.39
241.0519 C14H10ClN2+ 1 241.0527 -3.25
241.0646 C15H12ClN+ 1 241.0653 -2.81
242.0731 C15H13ClN+ 1 242.0731 -0.18
243.0808 C15H14ClN+ 1 243.0809 -0.41
244.0889 C15H15ClN+ 1 244.0888 0.68
252.0575 C16H11ClN+ 1 252.0575 0.03
254.0731 C16H13ClN+ 1 254.0731 0.06
255.0684 C15H12ClN2+ 1 255.0684 0.11
256.0763 C15H13ClN2+ 1 256.0762 0.44
269.084 C16H14ClN2+ 1 269.084 -0.01
271.0996 C16H16ClN2+ 1 271.0997 -0.01
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
65.0385 1865038.7 6
79.0543 1495533.5 5
91.0542 152814954.5 553
103.0542 411794.5 1
105.0698 1164798.1 4
106.0651 7756994 28
117.0572 5699447.8 20
118.0651 1582986.2 5
120.0806 1101781.4 3
125.0149 1789491.5 6
130.0652 1586994.5 5
131.073 5579773.4 20
132.0809 1196064 4
140.0263 2120345.5 7
151.0182 604104.3 2
152.0261 6951099.4 25
153.034 479418.4 1
154.0417 2046315.4 7
164.0263 3443412.3 12
165.0214 27285179.4 98
166.0418 9667811.6 34
168.0573 1019162 3
178.0779 1448393.7 5
179.0371 7335112.1 26
179.0855 1307498.7 4
180.0448 106658646 386
181.088 377964.3 1
193.0526 2457387.9 8
193.0888 7536352.5 27
194.0967 1050658.8 3
195.1043 1529557.3 5
201.0468 1033440.8 3
204.0806 1471618.6 5
205.0888 1296949.4 4
206.0964 4692119.6 16
207.1043 106134634.5 384
208.1122 349527.3 1
213.0467 377719 1
214.0418 2824991.8 10
216.0575 1338228.4 4
218.0963 5641696.6 20
219.1043 17162366.8 62
221.1076 1324102.1 4
227.0496 5952180.4 21
228.0574 36838127.5 133
230.0732 23702952.3 85
235.123 2656528.8 9
236.131 3496737.7 12
239.0502 349810.4 1
240.0569 1819046.9 6
241.0519 337677.9 1
241.0646 280641.7 1
242.0731 111471969 403
243.0808 4158653 15
244.0889 4507759.9 16
252.0575 415157.4 1
254.0731 28934909.3 104
255.0684 1796406.6 6
256.0763 3509665.6 12
269.084 1130351.4 4
271.0996 276000679.5 999
//
