ACCESSION: MSBNK-Athens_Univ-AU155909
RECORD_TITLE: Midazolam; LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.26
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 1559

CH$NAME: Midazolam
CH$NAME: 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₃ClFN₃
CH$EXACT_MASS: 325.0782033
CH$SMILES: CC1=NC=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4F
CH$IUPAC: InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3
CH$LINK: CAS 59467-70-8
CH$LINK: CHEBI 6931
CH$LINK: KEGG C07524
CH$LINK: PUBCHEM CID:4192
CH$LINK: INCHIKEY DDLIGBOFAVUZHB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4047
CH$LINK: COMPTOX DTXSID5023320

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.067 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 326.0863
MS$FOCUSED_ION: PRECURSOR_M/Z 326.0855
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$SPLASH: splash10-004l-0097000000-55930d273d421516fd0a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  170.0829 C11H10N2+ 2 170.0838 -5.57
  189.0211 C10H6ClN2+ 1 189.0214 -1.45
  189.0817 C11H10FN2+ 1 189.0823 -2.94
  205.0522 C11H10ClN2+ 1 205.0527 -2.67
  208.0551 C14H7FN+ 1 208.0557 -3.08
  209.0629 C14H8FN+ 1 209.0635 -3.1
  210.066 C13[13]CH8FN+ 1 210.0674 -6.97
  222.0702 C15H9FN+ 1 222.0714 -5.02
  223.0786 C15H10FN+ 1 223.0792 -2.48
  230.0472 C12H9ClN3+ 2 230.048 -3.24
  231.0533 C12H10ClN3+ 2 231.0558 -10.61
  232.0436 C12H9[37]ClN3+ 1 232.0455 -8.6
  244.0322 C14H8ClFN+ 2 244.0324 -0.85
  245.036 C13[13]CH8ClFN+ 1 245.0363 -1.06
  246.0293 C14H8[37]ClFN+ 1 246.03 -2.78
  249.082 C16H10FN2+ 1 249.0823 -1.11
  250.0889 C16H11FN2+ 1 250.0901 -4.56
  251.0928 C15[13]CH11FN2+ 1 251.094 -4.83
  257.0389 C16H4FN3+ 2 257.0384 1.88
  258.0477 C15H10ClFN+ 2 258.048 -1.3
  259.0501 C14[13]CH10ClFN+ 1 259.0519 -7.08
  260.0445 C15H10[37]ClFN+ 1 260.0456 -4.31
  265.0522 C16H10ClN2+ 1 265.0527 -2.07
  270.1017 C18H12N3+ 1 270.1026 -3.38
  284.0505 C16H10ClFN2+ 1 284.0511 -2.26
  285.0588 C16H11ClFN2+ 1 285.0589 -0.39
  286.0616 C15[13]CH11ClFN2+ 1 286.0628 -4.28
  287.0558 C16H11[37]ClFN2+ 1 287.0565 -2.48
  290.1088 C18H13FN3+ 1 290.1088 -0.16
  291.1168 C18H14FN3+ 1 291.1166 0.57
  292.1197 C17[13]CH14FN3+ 1 292.1205 -2.86
  293.1225 C16[13]C2H14FN3+ 1 293.1239 -4.76
  297.0583 C17H11ClFN2+ 1 297.0589 -2.21
  299.0741 C17H13ClFN2+ 1 299.0746 -1.56
  306.0792 C18H13ClN3+ 1 306.0793 -0.22
  309.0591 C18H11ClFN2+ 1 309.0589 0.39
  310.0621 C17[13]CH11ClFN2+ 1 310.0628 -2.42
  311.0583 C18H11[37]ClFN2+ 1 311.0565 5.62
  325.0775 C18H13ClFN3+ 1 325.0777 -0.57
  326.0863 C18H14ClFN3+ 1 326.0855 2.45
  327.0887 C17[13]CH14ClFN3+ 1 327.0894 -2.15
  328.083 C18H14[37]ClFN3+ 1 328.0831 -0.2
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  170.0829 17788 7
  189.0211 13412 5
  189.0817 17124 6
  205.0522 30428 12
  208.0551 28624 11
  209.0629 147216 58
  210.066 17764 7
  222.0702 15096 6
  223.0786 43448 17
  230.0472 39508 15
  231.0533 14340 5
  232.0436 13720 5
  244.0322 609412 243
  245.036 71492 28
  246.0293 131436 52
  249.082 198576 79
  250.0889 136432 54
  251.0928 15388 6
  257.0389 14400 5
  258.0477 83588 33
  259.0501 13788 5
  260.0445 20160 8
  265.0522 25468 10
  270.1017 18340 7
  284.0505 19588 7
  285.0588 309456 123
  286.0616 45556 18
  287.0558 80004 31
  290.1088 474920 189
  291.1168 2410992 961
  292.1197 422348 168
  293.1225 22428 8
  297.0583 15476 6
  299.0741 28880 11
  306.0792 26652 10
  309.0591 98976 39
  310.0621 21584 8
  311.0583 37840 15
  325.0775 30276 12
  326.0863 2504504 999
  327.0887 702692 280
  328.083 1040296 414
//