ACCESSION: MSBNK-Eawag-EA262613
RECORD_TITLE: Diazepam; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2626
CH$NAME: Diazepam
CH$NAME: 7-chloranyl-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H13ClN2O
CH$EXACT_MASS: 284.0716
CH$SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
CH$LINK: CAS
439-14-5
CH$LINK: CHEBI
49575
CH$LINK: KEGG
C06948
CH$LINK: PUBCHEM
CID:3016
CH$LINK: INCHIKEY
AAOVKJBEBIDNHE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2908
CH$LINK: COMPTOX
DTXSID4020406
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 30000
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 10.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 285.0798
MS$FOCUSED_ION: PRECURSOR_M/Z 285.0789
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$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0006-1930000000-b61e92cac5094920cf32
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0288 C2H4NO+ 1 58.0287 0.34
65.0385 C5H5+ 1 65.0386 -1.64
77.0385 C6H5+ 1 77.0386 -0.47
89.0386 C7H5+ 1 89.0386 0.04
90.0464 C7H6+ 1 90.0464 -0.24
91.0542 C7H7+ 1 91.0542 0.15
98.9996 C5H4Cl+ 1 98.9996 0.16
104.0495 C7H6N+ 1 104.0495 -0.15
105.0335 C7H5O+ 2 105.0335 -0.11
105.0447 C6H5N2+ 1 105.0447 0.15
113.0152 C6H6Cl+ 1 113.0153 -0.39
114.0105 C5H5ClN+ 2 114.0105 -0.47
116.0494 C8H6N+ 1 116.0495 -0.22
117.0573 C8H7N+ 1 117.0573 0.08
118.0651 C8H8N+ 1 118.0651 0.12
119.073 C8H9N+ 1 119.073 -0.01
122.9995 C7H4Cl+ 1 122.9996 -0.93
125.0153 C7H6Cl+ 1 125.0153 0.05
126.0231 C7H7Cl+ 1 126.0231 0.01
127.0309 C7H8Cl+ 1 127.0309 -0.35
138.0105 C7H5ClN+ 2 138.0105 0.19
139.0059 C6H4ClN2+ 2 139.0058 0.85
139.0183 C7H6ClN+ 2 139.0183 0.01
140.0261 C7H7ClN+ 2 140.0262 -0.1
141.0339 C7H8ClN+ 2 141.034 -0.7
143.0603 C9H7N2+ 1 143.0604 -0.24
144.0682 C9H8N2+ 1 144.0682 0.28
145.076 C9H9N2+ 1 145.076 -0.31
147.0679 C9H9NO+ 2 147.0679 0.51
150.0104 C8H5ClN+ 2 150.0105 -0.42
151.0183 C8H6ClN+ 2 151.0183 0.08
152.0262 C8H7ClN+ 2 152.0262 0.18
152.062 C12H8+ 1 152.0621 -0.08
153.0337 C11H5O+ 2 153.0335 1.3
154.0418 C8H9ClN+ 2 154.0418 0.17
162.0104 C9H5ClN+ 2 162.0105 -0.45
163.0058 C8H4ClN2+ 2 163.0058 0.48
165.0213 C8H6ClN2+ 2 165.0214 -0.62
165.0699 C13H9+ 1 165.0699 0.02
166.0776 C13H10+ 1 166.0777 -0.61
167.0133 C8H6ClNO+ 1 167.0132 0.16
172.0632 C10H8N2O+ 1 172.0631 0.44
177.0214 C9H6ClN2+ 2 177.0214 -0.01
179.037 C9H8ClN2+ 2 179.0371 -0.18
180.021 C9H7ClNO+ 1 180.0211 -0.27
180.0808 C13H10N+ 1 180.0808 0.02
181.0887 C13H11N+ 1 181.0886 0.55
191.0729 C14H9N+ 1 191.073 -0.06
192.0808 C14H10N+ 1 192.0808 -0.03
193.0886 C14H11N+ 1 193.0886 0.1
194.0964 C14H12N+ 1 194.0964 -0.34
199.0309 C13H8Cl+ 1 199.0309 -0.07
204.0808 C15H10N+ 1 204.0808 0.17
205.0761 C14H9N2+ 1 205.076 0.32
205.0886 C15H11N+ 1 205.0886 -0.2
206.0838 C14H10N2+ 1 206.0838 -0.05
207.0917 C14H11N2+ 1 207.0917 -0.02
208.0998 C14H12N2+ 1 208.0995 1.35
216.057 C16H8O+ 2 216.057 0.34
220.0991 C15H12N2+ 1 220.0995 -2.04
221.0833 C15H11NO+ 2 221.0835 -0.75
221.1073 C15H13N2+ 1 221.1073 -0.2
222.1151 C15H14N2+ 1 222.1151 -0.27
226.0416 C14H9ClN+ 1 226.0418 -0.86
227.0495 C14H10ClN+ 1 227.0496 -0.61
228.0577 C14H11ClN+ 1 228.0575 0.99
230.073 C14H13ClN+ 1 230.0731 -0.54
239.0369 C14H8ClN2+ 1 239.0371 -0.55
240.045 C14H9ClN2+ 1 240.0449 0.43
241.0526 C14H10ClN2+ 1 241.0527 -0.22
242.0602 C14H11ClN2+ 1 242.0605 -1.19
255.0685 C15H12ClN2+ 1 255.0684 0.54
269.0477 C15H10ClN2O+ 1 269.0476 0.31
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
58.0288 3493 17
65.0385 1995.3 9
77.0385 5886.9 28
89.0386 14274.3 69
90.0464 7325.4 35
91.0542 72493.9 353
98.9996 1628.9 7
104.0495 14380 70
105.0335 2544.5 12
105.0447 1943.5 9
113.0152 3034.2 14
114.0105 2164.4 10
116.0494 18713 91
117.0573 32842.9 160
118.0651 29467 143
119.073 19698.6 96
122.9995 2531.1 12
125.0153 57781.7 282
126.0231 3694.7 18
127.0309 2478.5 12
138.0105 11586.1 56
139.0059 4280.6 20
139.0183 7052.2 34
140.0261 9847.2 48
141.0339 3849.9 18
143.0603 34008.7 165
144.0682 10143 49
145.076 3440.1 16
147.0679 6124.7 29
150.0104 17982.6 87
151.0183 4243.5 20
152.0262 5283.7 25
152.062 3825.3 18
153.0337 3727 18
154.0418 106443 519
162.0104 1649.2 8
163.0058 13385.8 65
165.0213 6988.4 34
165.0699 33373 162
166.0776 7979.2 38
167.0133 5185.6 25
172.0632 5881.1 28
177.0214 11733.5 57
179.037 16774.4 81
180.021 5363.7 26
180.0808 22208.1 108
181.0887 3856.7 18
191.0729 11374.7 55
192.0808 25755.6 125
193.0886 204687 999
194.0964 17651.6 86
199.0309 4192.8 20
204.0808 24269.9 118
205.0761 7736.3 37
205.0886 3455.4 16
206.0838 54547.4 266
207.0917 31181.6 152
208.0998 2269.8 11
216.057 5300.9 25
220.0991 2005.8 9
221.0833 3506.4 17
221.1073 20922 102
222.1151 28396.3 138
226.0416 3289.4 16
227.0495 18192.4 88
228.0577 8886.2 43
230.073 1700.4 8
239.0369 4342.1 21
240.045 4631.1 22
241.0526 87324.2 426
242.0602 3190.3 15
255.0685 4156.7 20
269.0477 2080.4 10
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