ACCESSION: MSBNK-Eawag-EQ302206
RECORD_TITLE: Medazepam; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 6.5 min
AC$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$SPLASH: splash10-052f-6960000000-b6b4afe40a9a7223b2dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.023 C5H3+ 1 63.0229 0.53
65.0386 C5H5+ 1 65.0386 0.36
79.0542 C6H7+ 1 79.0542 -0.08
89.0386 C7H5+ 1 89.0386 0.04
90.0464 C7H6+ 1 90.0464 -0.24
91.0542 C7H7+ 1 91.0542 -0.18
95.0491 C6H7O+ 1 95.0491 -0.64
103.0542 C8H7+ 1 103.0542 -0.06
104.0495 C7H6N+ 1 104.0495 0.62
105.07 C8H9+ 1 105.0699 0.79
106.065 C7H8N+ 1 106.0651 -0.71
115.0541 C9H7+ 1 115.0542 -1.19
116.0494 C8H6N+ 1 116.0495 -0.57
117.0573 C8H7N+ 1 117.0573 -0.18
118.0651 C8H8N+ 1 118.0651 -0.39
125.0152 C7H6Cl+ 1 125.0153 -0.11
128.0495 C9H6N+ 1 128.0495 -0.04
129.0102 C6H6ClO+ 1 129.0102 0.01
130.0652 C9H8N+ 1 130.0651 0.42
131.073 C9H9N+ 1 131.073 0.68
132.0811 C9H10N+ 1 132.0808 2.76
134.06 C5H11ClN2+ 1 134.0605 -3.93
138.0106 C7H5ClN+ 1 138.0105 0.85
139.0058 C6H4ClN2+ 1 139.0058 0.06
140.0263 C7H7ClN+ 1 140.0262 1.12
150.0106 C8H5ClN+ 1 150.0105 0.78
151.0185 C8H6ClN+ 1 151.0183 0.81
152.0262 C8H7ClN+ 1 152.0262 0.44
153.0341 C8H8ClN+ 1 153.034 0.86
154.0419 C8H9ClN+ 1 154.0418 0.56
158.0837 C10H10N2+ 1 158.0838 -0.82
164.0262 C9H7ClN+ 1 164.0262 -0.02
165.0214 C8H6ClN2+ 1 165.0214 0.29
165.0699 C13H9+ 1 165.0699 -0.16
166.0419 C9H9ClN+ 1 166.0418 0.28
166.0777 C13H10+ 1 166.0777 -0.25
176.0259 C10H7ClN+ 1 176.0262 -1.38
178.0777 C14H10+ 1 178.0777 -0.01
179.0371 C9H8ClN2+ 1 179.0371 0.04
179.0733 C13H9N+ 1 179.073 2.06
179.0855 C14H11+ 1 179.0855 0.07
180.0449 C9H9ClN2+ 1 180.0449 0.07
180.0805 C13H10N+ 1 180.0808 -1.31
181.0884 C13H11N+ 1 181.0886 -0.83
192.0808 C14H10N+ 1 192.0808 0.23
193.0887 C14H11N+ 1 193.0886 0.31
194.0966 C14H12N+ 1 194.0964 0.74
195.1042 C14H13N+ 1 195.1043 -0.21
203.0727 C15H9N+ 1 203.073 -1.33
204.081 C15H10N+ 1 204.0808 0.85
205.0888 C15H11N+ 1 205.0886 1.07
206.0965 C15H12N+ 1 206.0964 0.36
207.1043 C15H13N+ 1 207.1043 0.33
212.0387 C14H9Cl+ 1 212.0387 -0.28
214.0418 C13H9ClN+ 1 214.0418 0.03
217.0886 C16H11N+ 1 217.0886 0
218.0965 C16H12N+ 1 218.0964 0.39
219.1043 C16H13N+ 1 219.1043 0.32
220.0996 C15H12N2+ 1 220.0995 0.68
221.1073 C15H13N2+ 1 221.1073 -0.29
226.0419 C14H9ClN+ 1 226.0418 0.34
227.0496 C14H10ClN+ 1 227.0496 0.01
228.0575 C14H11ClN+ 1 228.0575 0.38
230.073 C14H13ClN+ 1 230.0731 -0.23
235.1228 C16H15N2+ 1 235.123 -0.91
238.0414 C15H9ClN+ 1 238.0418 -1.48
240.0577 C15H11ClN+ 1 240.0575 0.94
241.0525 C14H10ClN2+ 1 241.0527 -0.96
242.0728 C15H13ClN+ 1 242.0731 -1.09
252.0574 C16H11ClN+ 1 252.0575 -0.41
254.073 C16H13ClN+ 1 254.0731 -0.56
255.0681 C15H12ClN2+ 1 255.0684 -0.99
271.1006 C16H16ClN2+ 1 271.0997 3.68
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
63.023 415706.3 1
65.0386 16614263.1 70
79.0542 3473502.2 14
89.0386 3750252.4 15
90.0464 1686818.1 7
91.0542 236823135.5 999
95.0491 1720974.9 7
103.0542 1903253.3 8
104.0495 1442625.7 6
105.07 1599971.7 6
106.065 1621738.1 6
115.0541 1746452.4 7
116.0494 472433.7 1
117.0573 34772883.2 146
118.0651 1720637.8 7
125.0152 10012145.7 42
128.0495 1534142.9 6
129.0102 560494.7 2
130.0652 11496688.3 48
131.073 8543438.4 36
132.0811 532396.1 2
134.06 607598.4 2
138.0106 2864419.9 12
139.0058 439210.5 1
140.0263 984589.2 4
150.0106 1398280.1 5
151.0185 1106255.6 4
152.0262 8407520.2 35
153.0341 564886 2
154.0419 365407.2 1
158.0837 324618 1
164.0262 8867762.4 37
165.0214 83968738.5 354
165.0699 20089502.5 84
166.0419 499284 2
166.0777 3825474.4 16
176.0259 366494.1 1
178.0777 10578838 44
179.0371 9575153.1 40
179.0733 3178988.1 13
179.0855 5965703.9 25
180.0449 4635739.3 19
180.0805 4650922 19
181.0884 378727.1 1
192.0808 15506363.8 65
193.0887 69092806.4 291
194.0966 7622833.4 32
195.1042 1564556.5 6
203.0727 1926187.8 8
204.081 7786355.3 32
205.0888 2057864.8 8
206.0965 80738671.1 340
207.1043 93848947.2 395
212.0387 1753155.9 7
214.0418 3775108.5 15
217.0886 2963170.8 12
218.0965 14675517.7 61
219.1043 1672011.1 7
220.0996 1761561.5 7
221.1073 1860387.8 7
226.0419 1457744.7 6
227.0496 20439301.5 86
228.0575 11094088.8 46
230.073 3596108.6 15
235.1228 506018.4 2
238.0414 2276918.8 9
240.0577 742031.4 3
241.0525 1545744.4 6
242.0728 1346371.8 5
252.0574 379631.5 1
254.073 5360471.4 22
255.0681 2497696.3 10
271.1006 298043.1 1
//
