ACCESSION: MSBNK-Athens_Univ-AU154206
RECORD_TITLE: Chlordiazepoxide; LC-ESI-QTOF; MS2; CE: RAMP 21.6-32.4 eV; R=35000; [M+H]+
DATE: 2016.02.29
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1542

CH$NAME: Chlordiazepoxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₄ClN₃O
CH$EXACT_MASS: 299.0825397
CH$SMILES: C/N=C\1/C[N+](=C(c2cc(ccc2N1)Cl)c3ccccc3)[O-]
CH$IUPAC: InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3,(H,18,19)
CH$LINK: CAS 58-25-3
CH$LINK: CHEBI 3611
CH$LINK: KEGG D00267
CH$LINK: INCHIKEY ANTSCNMPPGJYLG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10248513
CH$LINK: COMPTOX DTXSID4046022

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$MASS_SPECTROMETRY: COLLISION_ENERGY RAMP 21.6-32.4 eV
AC$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 8.949 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$FOCUSED_ION: BASE_PEAK 300.0905
MS$FOCUSED_ION: PRECURSOR_M/Z 300.0898
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-001i-0090000000-a293b353926a16c4d11a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0437 C2H5N2+ 1 57.0447 -17.44
  60.0547 CH6N3+ 1 60.0556 -15.24
  105.0339 C4H8ClN+ 3 105.034 -0.53
  168.0203 C8H7ClNO+ 2 168.0211 -4.52
  180.0441 C12H6NO+ 2 180.0444 -1.63
  192.081 C14H10N+ 1 192.0808 1.39
  193.0881 C14H11N+ 1 193.0886 -2.6
  218.0835 C15H10N2+ 2 218.0838 -1.5
  219.0911 C15H11N2+ 1 219.0917 -2.64
  220.0987 C15H12N2+ 1 220.0995 -3.43
  227.0498 C14H10ClN+ 2 227.0496 0.97
  229.0472 C16H7NO+ 3 229.0522 -22.09
  230.0514 C15[13]CH7NO+ 1 230.0561 -20.61
  241.0528 C14H10ClN2+ 1 241.0527 0.35
  242.0577 C14H11ClN2+ 1 242.0605 -11.8
  243.0502 C14H10[37]ClN2+ 1 243.0503 -0.53
  246.0666 C15H8N3O+ 2 246.0662 1.58
  246.102 C16H12N3+ 1 246.1026 -2.4
  247.11 C16H13N3+ 1 247.1104 -1.62
  248.1155 C15[13]CH13N3+ 1 248.1143 4.75
  251.0367 C15H8ClN2+ 1 251.0371 -1.21
  252.0446 C15H9ClN2+ 1 252.0449 -1.15
  253.0537 C15H10ClN2+ 1 253.0527 3.84
  254.0593 C15H11ClN2+ 1 254.0605 -4.93
  255.0684 C15H12ClN2+ 1 255.0684 0.01
  256.0735 C14[13]CH12ClN2+ 1 256.0723 4.72
  257.0653 C15H12[37]ClN2+ 1 257.066 -2.61
  266.061 C16H11ClN2+ 1 266.0605 1.94
  267.0579 C15H10ClN3+ 1 267.0558 8.12
  268.061 C15H11ClN3+ 1 268.0636 -9.57
  269.0494 C15H10ClN2O+ 1 269.0476 6.69
  269.0842 C16H14ClN2+ 1 269.084 0.61
  282.08 C16H13ClN3+ 1 282.0793 2.7
  283.0866 C16H14ClN3+ 1 283.0871 -1.73
  284.0779 C16H13[37]ClN3+ 1 284.0768 3.63
  285.0841 C16H14ClN2O+ 1 285.0789 18.21
  286.0879 C15[13]CH14ClN2O+ 1 286.0828 17.89
  300.0902 C16H15ClN3O+ 1 300.0898 1.32
  301.0928 C15[13]CH15ClN3O+ 1 301.0937 -2.89
  302.088 C16H15[37]ClN3O+ 1 302.0874 1.92
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  57.0437 5460 27
  60.0547 3848 19
  105.0339 2388 11
  168.0203 1084 5
  180.0441 2752 13
  192.081 1372 6
  193.0881 2484 12
  218.0835 1012 5
  219.0911 2964 14
  220.0987 2648 13
  227.0498 75808 380
  229.0472 20428 102
  230.0514 1300 6
  241.0528 14808 74
  242.0577 4512 22
  243.0502 4044 20
  246.0666 1124 5
  246.102 2784 13
  247.11 12896 64
  248.1155 3224 16
  251.0367 1520 7
  252.0446 2612 13
  253.0537 1676 8
  254.0593 1308 6
  255.0684 14980 75
  256.0735 2640 13
  257.0653 3048 15
  266.061 3336 16
  267.0579 1560 7
  268.061 2624 13
  269.0494 1116 5
  269.0842 2572 12
  282.08 199112 999
  283.0866 86976 436
  284.0779 51836 260
  285.0841 22740 114
  286.0879 1572 7
  300.0902 33332 167
  301.0928 4952 24
  302.088 6752 33
//