ACCESSION: MSBNK-BAFG-CSL23111018541
RECORD_TITLE: Temazepam; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0w2i-6900000000-d651c716699b6770ba30
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  37.0058 4.3 45
  38.0143 4.3 45
  39.0217 11.8 124
  46.9661 1.5 15
  48.9821 2.9 30
  49.0058 1.7 17
  50.0135 14.9 157
  51.0216 33.4 353
  59.9975 2.5 26
  61.0055 11.9 125
  61.9771 1 10
  62.0134 19.1 202
  63.0211 39.5 418
  64.0172 1.6 16
  64.0299 3 31
  65.0369 11.3 119
  66.0446 2.4 25
  72.9821 21 222
  73.0047 6.9 73
  74.0132 34.8 368
  75.0071 1.5 15
  75.021 27.2 287
  76.0284 7.7 81
  77.0372 33.5 354
  78.0448 2.3 24
  84.9814 2.1 22
  85.0051 2.4 25
  86.0137 5.1 53
  87.0214 8.4 88
  88.0161 3 31
  88.0279 5 52
  89.0367 50.2 531
  90.0323 1.6 16
  90.0449 2.9 30
  91.0396 1 10
  91.0522 1.3 13
  96.9827 3 31
  97.9779 1.1 11
  98.0134 14.5 153
  99.0081 21 222
  99.0194 11.2 118
  100.0162 18.6 196
  101.037 3.3 34
  102.0451 5.5 58
  104.0482 3.5 37
  108.9824 1 10
  110.0133 2.7 28
  110.9999 1.6 16
  111.0209 2.7 28
  113.0374 11.4 120
  114.0333 3.8 40
  114.0449 1.1 11
  115.052 23.2 245
  116.0425 2.4 25
  122.0135 6.4 67
  123.0207 9.6 101
  123.9915 3.6 38
  124.0266 4.7 49
  125.0369 9.6 101
  126.0442 13.9 147
  127.0403 5.3 56
  128.0531 1.8 19
  137.0367 5.9 62
  138.0434 5.9 62
  139.0528 31.6 334
  140.0474 16.2 171
  141.0573 1.2 12
  148.0287 2 21
  149.0363 21.5 227
  150.0447 94.4 999
  151.0518 32.5 343
  152.0602 12.2 129
  153.0563 1.7 17
  161.0376 1.9 20
  162.0446 5.3 56
  163.0522 50.2 531
  164.0582 27.1 286
  165.0674 21.1 223
  166.0622 7.3 77
  167.0673 2.6 27
  174.0365 2.3 24
  175.0393 19.6 207
  176.0479 16.1 170
  177.0555 29.5 312
  178.0618 3.5 37
  179.0707 1.1 11
  188.0492 1.7 17
  189.0559 2 21
  190.0654 5.4 57
  191.0624 4.4 46
  192.0667 6.5 68
  193.0751 1.3 13
  202.0556 3.7 39
  203.0602 2.2 23
  204.0558 2.8 29
  211.0159 1.3 13
//