ACCESSION: MSBNK-Athens_Univ-AU234705
RECORD_TITLE: 2-Hydroxycarbamazepine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2347

CH$NAME: 2-Hydroxycarbamazepine
CH$NAME: 3-hydroxybenzo[b][1]benzazepine-11-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₂N₂O₂
CH$EXACT_MASS: 252.0898776
CH$SMILES: NC(=O)N1C2=CC=CC=C2C=CC2=CC(O)=CC=C12
CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19)
CH$LINK: CAS 68011-66-5
CH$LINK: CHEBI 80596
CH$LINK: KEGG C16601
CH$LINK: PUBCHEM CID:129274
CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 114505
CH$LINK: COMPTOX DTXSID20218201

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 6.015 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$FOCUSED_ION: BASE_PEAK 253.0966
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0972
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-066u-0910000000-0fdc493c8a94ebf5f769
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0534 C9H7+ 1 115.0542 -6.93
  116.0488 C8H6N+ 1 116.0495 -5.63
  117.0565 C8H7N+ 1 117.0573 -6.48
  127.0527 C10H7+ 2 127.0542 -12.27
  128.048 C9H6N+ 1 128.0495 -11.17
  128.0605 C10H8+ 2 128.0621 -12.46
  129.0685 C10H9+ 2 129.0699 -10.61
  133.0512 C8H7NO+ 1 133.0522 -8.01
  139.053 C11H7+ 2 139.0542 -8.56
  140.0489 C10H6N+ 1 140.0495 -4.32
  140.0601 C11H8+ 2 140.0621 -14
  141.0553 C10H7N+ 1 141.0573 -14.19
  141.0681 C11H9+ 2 141.0699 -12.5
  145.0631 C10H9O+ 1 145.0648 -11.5
  150.0457 C12H6+ 2 150.0464 -4.75
  151.0527 C12H7+ 2 151.0542 -9.9
  152.0609 C12H8+ 2 152.0621 -7.55
  153.0682 C12H9+ 2 153.0699 -11.04
  154.0646 C11H8N+ 1 154.0651 -3.24
  155.0589 C10H7N2+ 1 155.0604 -9.25
  155.0699 C11H9N+ 1 155.073 -19.94
  155.0835 C12H11+ 2 155.0855 -12.94
  156.0796 C11H10N+ 1 156.0808 -7.35
  163.0527 C13H7+ 2 163.0542 -9.34
  164.0603 C13H8+ 2 164.0621 -10.82
  165.0686 C13H9+ 2 165.0699 -7.63
  166.0645 C12H8N+ 1 166.0651 -3.8
  167.0719 C12H9N+ 1 167.073 -6.2
  168.0551 C12H8O+ 1 168.057 -11.38
  168.0753 C11[13]CH9N+ 1 168.0769 -9.33
  169.0635 C12H9O+ 1 169.0648 -7.56
  169.0779 C10[13]C2H9N+ 1 169.0802 -13.48
  170.0605 C11H8NO+ 1 170.06 2.55
  176.0601 C14H8+ 2 176.0621 -11.33
  177.0564 C13H7N+ 1 177.0573 -4.92
  178.0642 C13H8N+ 1 178.0651 -5.21
  179.0717 C13H9N+ 1 179.073 -7.13
  180.0797 C13H10N+ 1 180.0808 -5.97
  181.0638 C13H9O+ 1 181.0648 -5.55
  181.0865 C13H11N+ 1 181.0886 -11.44
  182.0672 C12[13]CH9O+ 1 182.0687 -8.37
  182.0945 C13H12N+ 1 182.0964 -10.37
  183.0668 C12H9NO+ 1 183.0679 -5.55
  183.098 C12[13]CH12N+ 1 183.1003 -12.89
  184.0728 C11[13]CH9NO+ 1 184.0718 5.74
  189.0557 C14H7N+ 1 189.0573 -8.52
  190.0643 C14H8N+ 1 190.0651 -4.5
  191.0719 C14H9N+ 1 191.073 -5.74
  192.0797 C14H10N+ 1 192.0808 -5.38
  193.0875 C14H11N+ 1 193.0886 -5.5
  194.0589 C13H8NO+ 1 194.06 -6.07
  194.0948 C14H12N+ 1 194.0964 -8.56
  195.067 C13H9NO+ 1 195.0679 -4.68
  196.0704 C12[13]CH9NO+ 1 196.0718 -7.15
  206.059 C14H8NO+ 1 206.06 -4.95
  207.0667 C14H9NO+ 1 207.0679 -5.4
  208.0746 C14H10NO+ 1 208.0757 -5.12
  209.0823 C14H11NO+ 1 209.0835 -5.66
  210.0894 C14H12NO+ 1 210.0913 -9.1
  211.0934 C13[13]CH12NO+ 1 211.0952 -8.88
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  115.0534 6316 13
  116.0488 2620 5
  117.0565 6948 14
  127.0527 3908 8
  128.048 4480 9
  128.0605 5632 11
  129.0685 3308 7
  133.0512 2680 5
  139.053 22460 47
  140.0489 12436 26
  140.0601 10416 22
  141.0553 2780 5
  141.0681 4524 9
  145.0631 3116 6
  150.0457 3516 7
  151.0527 8364 17
  152.0609 82912 176
  153.0682 50736 108
  154.0646 13896 29
  155.0589 4296 9
  155.0699 3868 8
  155.0835 3400 7
  156.0796 2564 5
  163.0527 10608 22
  164.0603 10948 23
  165.0686 138100 294
  166.0645 69988 149
  167.0719 469168 999
  168.0551 5144 10
  168.0753 48496 103
  169.0635 11436 24
  169.0779 2796 5
  170.0605 2592 5
  176.0601 4996 10
  177.0564 9772 20
  178.0642 48404 103
  179.0717 117148 249
  180.0797 284868 606
  181.0638 40664 86
  181.0865 101080 215
  182.0672 8584 18
  182.0945 49356 105
  183.0668 12000 25
  183.098 5428 11
  184.0728 2604 5
  189.0557 2872 6
  190.0643 80900 172
  191.0719 107120 228
  192.0797 117632 250
  193.0875 245880 523
  194.0589 7476 15
  194.0948 86500 184
  195.067 138664 295
  196.0704 18192 38
  206.059 12920 27
  207.0667 54764 116
  208.0746 145984 310
  209.0823 166244 353
  210.0894 65064 138
  211.0934 8516 18
//