ACCESSION: MSBNK-LCSB-LU072206
RECORD_TITLE: Octrizole; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 722
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 11720
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 11715
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Octrizole
CH$NAME: 2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₅N₃O
CH$EXACT_MASS: 323.1998
CH$SMILES: CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1
CH$IUPAC: InChI=1S/C20H25N3O/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23/h6-12,24H,13H2,1-5H3
CH$LINK: CAS 3147-75-9
CH$LINK: KEGG D05232
CH$LINK: PUBCHEM CID:62485
CH$LINK: INCHIKEY IYAZLDLPUNDVAG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 56265

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 22.623 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 324.207
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 751095.484375
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-05mo-9400000000-03a278892d0b87a2b8cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 -0.27
  55.0542 C4H7+ 1 55.0542 -0.11
  57.0699 C4H9+ 1 57.0699 0.81
  58.0652 C3H8N+ 1 58.0651 0.61
  65.0386 C5H5+ 1 65.0386 -0.14
  79.0543 C6H7+ 1 79.0542 0.47
  80.0494 C5H6N+ 1 80.0495 -0.69
  91.0417 C6H5N+ 1 91.0417 1.05
  91.0543 C7H7+ 1 91.0542 1.27
  92.0495 C6H6N+ 1 92.0495 0.56
  95.0493 C6H7O+ 1 95.0491 1.23
  103.0542 C8H7+ 1 103.0542 -0.08
  105.0699 C8H9+ 1 105.0699 0.57
  107.0491 C7H7O+ 2 107.0491 -0.35
  107.0606 C6H7N2+ 1 107.0604 2.4
  110.0602 C6H8NO+ 1 110.06 1.66
  119.0491 C8H7O+ 2 119.0491 -0.25
  119.0606 C7H7N2+ 1 119.0604 1.58
  120.0557 C6H6N3+ 2 120.0556 0.35
  121.0649 C8H9O+ 2 121.0648 0.51
  128.0622 C10H8+ 1 128.0621 1.14
  129.07 C10H9+ 1 129.0699 0.8
  133.0649 C9H9O+ 2 133.0648 1.04
  134.0727 C9H10O+ 2 134.0726 0.48
  139.0548 C11H7+ 1 139.0542 3.89
  156.0804 C11H10N+ 1 156.0808 -2.27
  165.0702 C13H9+ 1 165.0699 1.97
  167.0732 C12H9N+ 1 167.073 1.45
  180.0809 C13H10N+ 1 180.0808 0.86
  182.0965 C13H12N+ 1 182.0964 0.3
  183.0681 C12H9NO+ 1 183.0679 1.03
  196.0757 C13H10NO+ 1 196.0757 0.21
  209.0836 C14H11NO+ 1 209.0835 0.37
  210.0913 C14H12NO+ 1 210.0913 -0.4
  252.1144 C15H14N3O+ 1 252.1131 5.11
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  53.0022 3225.9 31
  55.0542 6070.3 59
  57.0699 48183.2 473
  58.0652 5670.8 55
  65.0386 68678 674
  79.0543 7873.6 77
  80.0494 6331.8 62
  91.0417 2115.4 20
  91.0543 16580.2 162
  92.0495 101663.3 999
  95.0493 3736.6 36
  103.0542 4136.8 40
  105.0699 19954 196
  107.0491 6665.4 65
  107.0606 2234.9 21
  110.0602 4982.1 48
  119.0491 5691.6 55
  119.0606 4857.6 47
  120.0557 12313.6 120
  121.0649 5766.2 56
  128.0622 1826.7 17
  129.07 2248.1 22
  133.0649 18247.2 179
  134.0727 2857.2 28
  139.0548 2648.4 26
  156.0804 2070.4 20
  165.0702 3653.4 35
  167.0732 8527.6 83
  180.0809 3456 33
  182.0965 2260.9 22
  183.0681 6833.1 67
  196.0757 4926.6 48
  209.0836 4292.5 42
  210.0913 3736.9 36
  252.1144 2266 22
//