ACCESSION: MSBNK-LCSB-LU072205
RECORD_TITLE: Octrizole; LC-ESI-QFT; MS2; CE: 75; 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 11762
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 11757
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 605859.5078125
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: splash10-0a4l-9410000000-ee488cef1863a2264b3e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 1.02
55.0543 C4H7+ 1 55.0542 1.83
57.0699 C4H9+ 1 57.0699 0.81
58.0652 C3H8N+ 1 58.0651 0.67
65.0386 C5H5+ 1 65.0386 0.45
69.07 C5H9+ 1 69.0699 1.22
79.0542 C6H7+ 1 79.0542 0.18
80.0495 C5H6N+ 1 80.0495 -0.21
91.0419 C6H5N+ 1 91.0417 2.23
91.0542 C7H7+ 1 91.0542 0.18
92.0495 C6H6N+ 1 92.0495 0.65
93.0336 C6H5O+ 1 93.0335 0.89
95.0493 C6H7O+ 1 95.0491 2.19
103.0542 C8H7+ 1 103.0542 -0.23
105.07 C8H9+ 1 105.0699 1.59
106.0779 C8H10+ 1 106.0777 1.68
107.0491 C7H7O+ 2 107.0491 -0.14
110.0602 C6H8NO+ 1 110.06 1.52
111.0442 C4H5N3O+ 1 111.0427 13.2
119.0492 C8H7O+ 2 119.0491 0.13
119.0605 C7H7N2+ 1 119.0604 1.26
120.0557 C6H6N3+ 2 120.0556 0.35
121.0648 C8H9O+ 2 121.0648 0.26
128.0619 C10H8+ 1 128.0621 -1.13
129.0699 C10H9+ 1 129.0699 0.21
133.065 C9H9O+ 2 133.0648 1.38
134.0726 C9H10O+ 2 134.0726 0.14
135.0804 C9H11O+ 2 135.0804 0.05
139.0542 C11H7+ 1 139.0542 -0.06
139.0753 C6H9N3O+ 1 139.074 9.08
156.0812 C11H10N+ 1 156.0808 2.61
165.0699 C13H9+ 1 165.0699 0.31
166.0647 C12H8N+ 1 166.0651 -2.51
167.073 C12H9N+ 1 167.073 0.36
180.0809 C13H10N+ 1 180.0808 0.61
182.0964 C13H12N+ 1 182.0964 -0.12
183.0681 C12H9NO+ 1 183.0679 1.45
184.0757 C12H10NO+ 1 184.0757 0.22
196.0761 C13H10NO+ 1 196.0757 2.08
209.0833 C14H11NO+ 1 209.0835 -1.02
209.0956 C15H13O+ 2 209.0961 -2.34
210.0915 C14H12NO+ 1 210.0913 0.76
212.082 C12H10N3O+ 1 212.0818 0.69
224.107 C15H14NO+ 1 224.107 0.19
238.0977 C14H12N3O+ 1 238.0975 0.73
252.1129 C15H14N3O+ 1 252.1131 -1
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
53.0022 4268 35
55.0543 4743.9 39
57.0699 107356.2 900
58.0652 1723.9 14
65.0386 34046.6 285
69.07 1781.8 14
79.0542 6734.6 56
80.0495 3533 29
91.0419 2680.9 22
91.0542 7826.6 65
92.0495 119086.6 999
93.0336 1886.1 15
95.0493 2868.3 24
103.0542 2103.7 17
105.07 12538 105
106.0779 2046.7 17
107.0491 3238.5 27
110.0602 2058.6 17
111.0442 6075 50
119.0492 6398.7 53
119.0605 3021.5 25
120.0557 18963.6 159
121.0648 13199.8 110
128.0619 2545.9 21
129.0699 4487.3 37
133.065 16343.7 137
134.0726 5444.9 45
135.0804 4546.2 38
139.0542 4020.8 33
139.0753 5517 46
156.0812 1808.1 15
165.0699 2878.5 24
166.0647 2695.4 22
167.073 5463.1 45
180.0809 3591.6 30
182.0964 3830.8 32
183.0681 7512.1 63
184.0757 3465.3 29
196.0761 2566.1 21
209.0833 2862.8 24
209.0956 2184.9 18
210.0915 13504.9 113
212.082 7648.2 64
224.107 6437.6 54
238.0977 7804.6 65
252.1129 12795.5 107
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