ACCESSION: MSBNK-BAFG-CSL23111018547
RECORD_TITLE: Temazepam; LC-ESI-QTOF; MS2; 130 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Temazepam
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₆H₁₃ClN₂O₂
CH$EXACT_MASS: 300.0666
CH$SMILES: CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3
CH$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: INCHIKEY SEQDDYPDSLOBDC-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.497 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 301.0738
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0iki-9800000000-abe48ebcb0b08a1b63f9
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  35.9979 0.7 11
  37.0061 5.3 84
  38.0137 3.5 55
  39.0213 13.3 210
  46.9662 1.5 23
  48.9826 3.5 55
  49.0059 2.2 34
  50.0134 19.7 312
  51.0219 37.8 599
  52.0167 0.7 11
  59.9967 3.8 60
  61.0054 12.7 201
  62.0131 24.1 382
  63.0212 41.1 651
  64.0166 2.9 45
  64.0287 2.4 38
  65.0367 10 158
  66.0449 1.5 23
  71.9981 0.7 11
  72.9822 18.6 294
  73.005 7.2 114
  74.0133 45.8 726
  75.0082 1.5 23
  75.0209 23.6 374
  76.0157 2 31
  76.0284 6.3 99
  77.0374 24.4 386
  78.0435 2 31
  83.9724 0.7 11
  83.9959 0.7 11
  84.982 1.6 25
  85.0053 3.2 50
  86.0128 7 111
  87.0208 9.9 156
  88.017 2.7 42
  88.0282 2.6 41
  89.0367 39.9 632
  90.0316 0.8 12
  90.043 1.8 28
  91.0508 1.3 20
  96.9816 1.7 26
  97.0055 1.7 26
  97.9771 0.8 12
  98.0131 20.3 321
  99.0122 27.4 434
  100.0158 8.7 137
  100.0283 3.7 58
  101.0361 2.4 38
  102.0429 3.8 60
  104.0477 2.2 34
  109.005 1 15
  110.0125 4.7 74
  111.0204 3.3 52
  112.0181 1 15
  113.0356 13.5 214
  114.0321 3.8 60
  115.0525 17 269
  116.0452 1.8 28
  121.0063 0.7 11
  122.0124 7.9 125
  123.0078 2 31
  123.0205 9.6 152
  123.992 1.3 20
  124.0286 5.4 85
  125.036 8.2 130
  126.0442 11.1 176
  127.038 2.2 34
  127.0497 1.8 28
  128.0564 0.9 14
  129.0472 0.9 14
  136.0174 0.7 11
  137.0359 5.9 93
  138.0425 5.8 91
  139.0526 25 396
  140.0477 13.5 214
  147.0069 0.7 11
  148.0284 2.6 41
  149.0366 15.5 245
  150.0445 63 999
  151.0496 16 253
  152.0592 8.2 130
  153.0566 1 15
  161.0366 3.5 55
  162.0449 9.9 156
  163.0519 41.1 651
  164.054 22 348
  165.0673 9.3 147
  166.0623 3.9 61
  174.0365 2.1 33
  175.0396 17.4 275
  176.0481 8.1 128
  177.0553 12.3 195
  178.0629 2.2 34
  188.0462 2.2 34
  189.0563 1.6 25
  190.0633 2.5 39
  191.0601 2.3 36
  192.0657 3.4 53
  202.0504 1 15
  203.0645 0.7 11
  204.055 1.7 26
//