ACCESSION: MSBNK-NaToxAq-NA001964
RECORD_TITLE: Coniferaldehyde; LC-ESI-ITFT; MS2; CE: 115%; 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 115 % (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$CHROMATOGRAPHY: RETENTION_TIME 7.426 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 179.07
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: splash10-0006-9400000000-46b0bf796650700e5d91
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.27
66.0464 C5H6+ 1 66.0464 -0.09
67.0541 C5H7+ 1 67.0542 -1.7
77.0386 C6H5+ 1 77.0386 0.93
78.0464 C6H6+ 1 78.0464 -0.41
79.0543 C6H7+ 1 79.0542 0.88
80.0621 C6H8+ 1 80.0621 0.61
81.0338 C5H5O+ 1 81.0335 3.21
82.0414 C5H6O+ 1 82.0413 0.7
89.0386 C7H5+ 1 89.0386 0.59
90.0465 C7H6+ 1 90.0464 0.72
91.0543 C7H7+ 1 91.0542 0.51
92.0257 C6H4O+ 1 92.0257 0.58
93.0336 C6H5O+ 1 93.0335 0.87
94.0413 C6H6O+ 1 94.0413 0.29
95.0494 C6H7O+ 1 95.0491 2.52
102.0465 C8H6+ 1 102.0464 1.39
103.0543 C8H7+ 1 103.0542 0.43
105.0337 C7H5O+ 1 105.0335 1.98
105.0704 C8H9+ 1 105.0699 4.58
107.0492 C7H7O+ 1 107.0491 0.61
108.0572 C7H8O+ 1 108.057 2.38
110.0363 C6H6O2+ 1 110.0362 0.9
115.054 C9H7+ 1 115.0542 -1.54
117.0333 C8H5O+ 1 117.0335 -1.52
118.0414 C8H6O+ 1 118.0413 0.81
119.0492 C8H7O+ 1 119.0491 0.67
121.0283 C7H5O2+ 1 121.0284 -1.17
122.0361 C7H6O2+ 1 122.0362 -1.04
133.0648 C9H9O+ 1 133.0648 0.38
135.0442 C8H7O2+ 1 135.0441 0.76
136.052 C8H8O2+ 1 136.0519 0.97
146.0364 C9H6O2+ 1 146.0362 1.43
147.0439 C9H7O2+ 1 147.0441 -1.07
163.0393 C9H7O3+ 1 163.039 1.99
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
65.0386 35497.5 219
66.0464 3293.9 20
67.0541 1333.9 8
77.0386 25931.9 160
78.0464 2453.3 15
79.0543 71076.1 438
80.0621 12999.7 80
81.0338 1330.2 8
82.0414 8375.9 51
89.0386 25405 156
90.0465 35863.4 221
91.0543 161834.5 999
92.0257 5254.8 32
93.0336 2174.9 13
94.0413 11412.8 70
95.0494 4491.7 27
102.0465 2440.5 15
103.0543 8540.2 52
105.0337 1149.6 7
105.0704 1646.3 10
107.0492 69260.3 427
108.0572 5861.8 36
110.0363 3595.8 22
115.054 2473.7 15
117.0333 1704.3 10
118.0414 49458.9 305
119.0492 15792.2 97
121.0283 1979.7 12
122.0361 1663.7 10
133.0648 1406 8
135.0442 14630.8 90
136.052 16270.9 100
146.0364 12082.6 74
147.0439 3258.4 20
163.0393 1392.5 8
//
