ACCESSION: MSBNK-NaToxAq-NA001464
RECORD_TITLE: Coniferaldehyde; LC-ESI-ITFT; MS2; CE: 70%; 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 70 % (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$CHROMATOGRAPHY: RETENTION_TIME 7.512 min
AC$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: splash10-00kg-3900000000-ed61083587979f81e32d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.65
77.0385 C6H5+ 1 77.0386 -0.43
79.0542 C6H7+ 1 79.0542 0
80.062 C6H8+ 1 80.0621 -0.04
90.0465 C7H6+ 1 90.0464 1.46
91.0542 C7H7+ 1 91.0542 0.19
94.0412 C6H6O+ 1 94.0413 -1.22
95.0493 C6H7O+ 1 95.0491 1.26
103.0543 C8H7+ 1 103.0542 0.38
105.0699 C8H9+ 1 105.0699 -0.04
107.0492 C7H7O+ 1 107.0491 0.56
108.0569 C7H8O+ 1 108.057 -0.35
115.0542 C9H7+ 1 115.0542 0.18
118.0414 C8H6O+ 1 118.0413 0.53
119.0492 C8H7O+ 1 119.0491 0.14
122.0362 C7H6O2+ 1 122.0362 -0.39
123.0439 C7H7O2+ 1 123.0441 -1.25
131.0494 C9H7O+ 1 131.0491 1.73
133.0648 C9H9O+ 1 133.0648 0.32
135.0441 C8H7O2+ 1 135.0441 0.51
136.052 C8H8O2+ 1 136.0519 0.86
137.0601 C8H9O2+ 1 137.0597 2.86
146.0363 C9H6O2+ 1 146.0362 0.57
147.0441 C9H7O2+ 1 147.0441 0.6
161.0599 C10H9O2+ 1 161.0597 1.49
163.0394 C9H7O3+ 1 163.039 2.57
164.0467 C9H8O3+ 1 164.0468 -0.34
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
65.0386 1826.5 15
77.0385 2175.4 18
79.0542 6590.1 57
80.062 2984.3 25
90.0465 3052.3 26
91.0542 114906.1 999
94.0412 2702.9 23
95.0493 2519.1 21
103.0543 9180.4 79
105.0699 17386 151
107.0492 6950.9 60
108.0569 3752.8 32
115.0542 6039.1 52
118.0414 16281.9 141
119.0492 86754.1 754
122.0362 1778.9 15
123.0439 2238.6 19
131.0494 1758.8 15
133.0648 20633 179
135.0441 6915.5 60
136.052 35685.9 310
137.0601 1884.4 16
146.0363 31310.8 272
147.0441 42237.1 367
161.0599 15097.4 131
163.0394 1464.7 12
164.0467 3808.4 33
//
