ACCESSION: MSBNK-Athens_Univ-AU155705
RECORD_TITLE: Temazepam; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.07
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1557
CH$NAME: Temazepam
CH$NAME: 7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H13ClN2O2
CH$EXACT_MASS: 300.0665553
CH$SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3
CH$LINK: CAS
846-50-4
CH$LINK: CHEBI
9435
CH$LINK: KEGG
D00370
CH$LINK: PUBCHEM
CID:5391
CH$LINK: INCHIKEY
SEQDDYPDSLOBDC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5198
CH$LINK: COMPTOX
DTXSID8021309
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.4 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 301.0737
MS$FOCUSED_ION: PRECURSOR_M/Z 301.0738
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-0a6r-0980000000-6fcab627ec42157d1ed9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.0489 C8H6N+ 2 116.0495 -4.91
117.0572 C8H7N+ 2 117.0573 -0.61
122.9987 C7H4Cl+ 1 122.9996 -7.27
123.9949 C6H3ClN+ 2 123.9949 0.6
124.9958 C4HN2O3+ 1 124.9982 -19.12
125.0144 C7H6Cl+ 2 125.0153 -6.79
126.019 C2H7ClN2O2+ 2 126.0191 -0.34
127.0131 C4H3N2O3+ 3 127.0138 -5.73
129.014 C3H3N3O3+ 1 129.0169 -22.36
132.0674 C8H8N2+ 3 132.0682 -6.15
135.9936 C10O+ 2 135.9944 -5.41
138.0096 C10H2O+ 2 138.01 -2.87
140.0067 C4H2N3O3+ 2 140.0091 -17.02
140.0249 C10H4O+ 2 140.0257 -5.37
142.0512 C3H11ClN2O2+ 3 142.0504 5.6
150.0096 C11H2O+ 2 150.01 -2.45
150.0441 C6H11ClO2+ 3 150.0442 -0.5
151.0139 C6H3N2O3+ 4 151.0138 0.56
151.0539 C12H7+ 2 151.0542 -2.46
152.0069 C5H2N3O3+ 2 152.0091 -14.56
152.0254 C11H4O+ 2 152.0257 -1.76
152.0612 C12H8+ 3 152.0621 -5.45
153.0264 C6H5N2O3+ 2 153.0295 -19.77
153.0646 C7H9N2O2+ 2 153.0659 -7.96
154.0042 C10H2O2+ 2 154.0049 -4.64
154.0216 C5H4N3O3+ 1 154.0247 -19.96
163.0038 C11HNO+ 2 163.0053 -8.85
164.0001 C10N2O+ 2 164.0005 -2.66
164.0613 C13H8+ 3 164.0621 -4.8
165.0021 C5HN4O3+ 1 165.0043 -13.56
165.0686 C7H14ClO2+ 3 165.0677 5.67
165.9963 C7H3ClN2O+ 1 165.9928 20.63
166.0748 C8H10N2O2+ 2 166.0737 6.61
167.0728 C12H9N+ 2 167.073 -0.64
168.0209 C8H7ClNO+ 2 168.0211 -1.28
169.0636 C12H9O+ 2 169.0648 -6.95
177.0205 C12H3NO+ 2 177.0209 -2.52
178.0239 C7H4N3O3+ 4 178.0247 -4.32
178.0636 C7H13ClNO2+ 2 178.0629 3.49
178.9996 C11HNO2+ 2 179.0002 -3.11
179.0176 C6H3N4O3+ 1 179.02 -13.47
179.0702 C7H14ClNO2+ 2 179.0708 -3.19
180.0202 C12H4O2+ 2 180.0206 -2.16
180.0792 C13H10N+ 1 180.0808 -8.91
181.0869 C13H11N+ 1 181.0886 -9.19
182.0197 C11H4NO2+ 1 182.0237 -21.79
182.0936 C13H12N+ 1 182.0964 -15.36
190.0647 C14H8N+ 2 190.0651 -2.14
191.0717 C8H14ClNO2+ 2 191.0708 4.9
192.0798 C14H10N+ 1 192.0808 -5.22
193.0876 C14H11N+ 1 193.0886 -5.22
194.0905 C9H12N3O2+ 2 194.0924 -10.06
195.0914 C13H11N2+ 1 195.0917 -1.41
196.0743 C13H10NO+ 2 196.0757 -6.93
203.0692 C9H14ClNO2+ 2 203.0708 -7.74
204.0684 C14H8N2+ 3 204.0682 1.11
205.0754 C14H9N2+ 3 205.076 -3.19
206.0602 C14H8NO+ 2 206.06 0.79
206.0783 C9H10N4O2+ 2 206.0798 -7.27
209.1085 C14H13N2+ 1 209.1073 5.54
213.0332 C16H5O+ 2 213.0335 -1.49
214.0407 C16H6O+ 2 214.0413 -2.9
215.0456 C16H7O+ 2 215.0491 -16.4
216.0386 C13H9ClO+ 1 216.0336 22.71
216.0549 C16H8O+ 2 216.057 -9.61
219.0911 C15H11N2+ 1 219.0917 -2.57
220.0967 C15H12N2+ 1 220.0995 -12.93
221.0803 C15H11NO+ 2 221.0835 -14.72
226.0422 C14H9ClN+ 1 226.0418 1.61
227.049 C14H10ClN+ 1 227.0496 -2.83
228.0556 C14H11ClN+ 1 228.0575 -7.94
229.0531 C13H10ClN2+ 2 229.0527 1.75
230.0536 C14H11ClO+ 1 230.0493 18.85
231.0498 C13H10ClNO+ 1 231.0445 22.56
239.0366 C14H8ClN2+ 1 239.0371 -1.88
240.0413 C14H9ClN2+ 1 240.0449 -14.79
241.0336 C14H8ClNO+ 1 241.0289 19.62
242.04 C14H9ClNO+ 1 242.0367 13.67
243.0665 C14H12ClN2+ 1 243.0684 -7.66
244.0707 C14H13ClN2+ 1 244.0762 -22.32
245.0647 C14H12ClNO+ 1 245.0602 18.53
253.053 C15H10ClN2+ 1 253.0527 1.37
254.0625 C15H11ClN2+ 1 254.0605 7.67
255.068 C15H12ClN2+ 1 255.0684 -1.56
256.0706 C15H13ClN2+ 2 256.0762 -21.63
257.0475 C14H10ClN2O+ 1 257.0476 -0.31
257.065 C15H12ClNO+ 1 257.0602 18.76
258.0517 C14H11ClN2O+ 1 258.0554 -14.49
258.0691 C15H13ClNO+ 1 258.068 4.34
259.0446 C14H10ClNO2+ 2 259.0395 19.71
271.0641 C15H12ClN2O+ 1 271.0633 3.19
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
116.0489 516 7
117.0572 3752 55
122.9987 1376 20
123.9949 348 5
124.9958 560 8
125.0144 8804 129
126.019 808 11
127.0131 2716 40
129.014 428 6
132.0674 596 8
135.9936 1076 15
138.0096 1296 19
140.0067 432 6
140.0249 496 7
142.0512 3504 51
150.0096 4204 62
150.0441 416 6
151.0139 724 10
151.0539 1088 16
152.0069 1540 22
152.0254 4768 70
152.0612 1764 26
153.0264 444 6
153.0646 364 5
154.0042 952 14
154.0216 1388 20
163.0038 432 6
164.0001 3848 56
164.0613 596 8
165.0021 572 8
165.0686 7340 108
165.9963 1744 25
166.0748 2432 35
167.0728 748 11
168.0209 952 14
169.0636 1628 24
177.0205 41552 613
178.0239 4204 62
178.0636 2720 40
178.9996 816 12
179.0176 11236 165
179.0702 2764 40
180.0202 2220 32
180.0792 5400 79
181.0869 1920 28
182.0197 632 9
182.0936 380 5
190.0647 416 6
191.0717 1588 23
192.0798 4516 66
193.0876 36896 544
194.0905 6392 94
195.0914 804 11
196.0743 408 6
203.0692 348 5
204.0684 576 8
205.0754 13016 192
206.0602 588 8
206.0783 2004 29
209.1085 636 9
213.0332 552 8
214.0407 2672 39
215.0456 500 7
216.0386 1024 15
216.0549 604 8
219.0911 3908 57
220.0967 1368 20
221.0803 968 14
226.0422 368 5
227.049 1616 23
228.0556 2704 39
229.0531 1944 28
230.0536 996 14
231.0498 544 8
239.0366 15616 230
240.0413 2512 37
241.0336 5324 78
242.04 624 9
243.0665 2532 37
244.0707 776 11
245.0647 932 13
253.053 628 9
254.0625 596 8
255.068 67684 999
256.0706 10804 159
257.0475 2684 39
257.065 18620 274
258.0517 512 7
258.0691 1956 28
259.0446 980 14
271.0641 596 8
//
