ACCESSION: MSBNK-NaToxAq-NA001603
RECORD_TITLE: Coniferaldehyde; LC-ESI-ITFT; MS2; CE: 95%; R=15000; [M+H]+
DATE: 2019.07.31
AUTHORS: Tobias Schulze, Vaidotas Kisielius, Xiaomeng Liang, Mulatu Yohannes Nanusha, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 13
CH$NAME: Coniferaldehyde
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H10O3
CH$EXACT_MASS: 178.0630
CH$SMILES: COC1=CC(\C=C\C=O)=CC=C1O
CH$IUPAC: InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+
CH$LINK: INCHIKEY
DKZBBWMURDFHNE-NSCUHMNNSA-N
CH$LINK: PUBCHEM
CID:5280536
CH$LINK: COMPTOX
DTXSID10174685
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 95 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.411 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 179.0702
MS$FOCUSED_ION: PRECURSOR_M/Z 179.0703
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.12.0
PK$SPLASH: splash10-0006-9700000000-fae3408029d3ccf9afb6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.64
77.0387 C6H5+ 1 77.0386 1.13
79.0543 C6H7+ 1 79.0542 1.21
80.0621 C6H8+ 1 80.0621 1.06
82.0414 C5H6O+ 1 82.0413 0.66
89.0387 C7H5+ 1 89.0386 1.11
90.0465 C7H6+ 1 90.0464 1.26
91.0543 C7H7+ 1 91.0542 0.9
92.0257 C6H4O+ 1 92.0257 0.08
93.0331 C6H5O+ 1 93.0335 -3.71
94.0414 C6H6O+ 1 94.0413 0.6
95.0493 C6H7O+ 1 95.0491 1.61
102.0464 C8H6+ 1 102.0464 -0.2
103.0543 C8H7+ 1 103.0542 0.7
105.07 C8H9+ 1 105.0699 0.99
107.0492 C7H7O+ 1 107.0491 0.78
108.057 C7H8O+ 1 108.057 0.35
110.0364 C6H6O2+ 1 110.0362 1.26
115.0544 C9H7+ 1 115.0542 1.82
118.0414 C8H6O+ 1 118.0413 0.8
119.0493 C8H7O+ 1 119.0491 0.92
121.0287 C7H5O2+ 1 121.0284 2.05
122.0362 C7H6O2+ 1 122.0362 0.09
123.044 C7H7O2+ 1 123.0441 -0.79
131.0493 C9H7O+ 1 131.0491 1.11
133.0647 C9H9O+ 1 133.0648 -0.51
135.0442 C8H7O2+ 1 135.0441 1.03
136.052 C8H8O2+ 1 136.0519 1.14
137.0601 C8H9O2+ 1 137.0597 2.68
146.0363 C9H6O2+ 1 146.0362 0.8
147.0442 C9H7O2+ 1 147.0441 0.8
150.0678 C9H10O2+ 1 150.0675 2.09
161.0603 C10H9O2+ 1 161.0597 3.48
163.0396 C9H7O3+ 1 163.039 3.58
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
65.0386 16718.9 79
77.0387 12414.3 59
79.0543 37496.8 179
80.0621 17352.5 82
82.0414 2940.5 14
89.0387 9017.3 43
90.0465 21492.7 102
91.0543 208868.2 999
92.0257 2699.7 12
93.0331 1678.5 8
94.0414 9716.6 46
95.0493 4002 19
102.0464 2064.4 9
103.0543 14217.5 68
105.07 8268.1 39
107.0492 46686.4 223
108.057 9130.4 43
110.0364 3123.4 14
115.0544 3813.5 18
118.0414 47928.1 229
119.0493 41303.7 197
121.0287 1734.3 8
122.0362 1899.2 9
123.044 1012.1 4
131.0493 1301.2 6
133.0647 3219.8 15
135.0442 19936.5 95
136.052 35244.5 168
137.0601 1391.1 6
146.0363 31779.5 151
147.0442 8116.4 38
150.0678 1240.8 5
161.0603 1722.6 8
163.0396 2271 10
//
